What is the molecular formula of (2S)-5-Ethyl-3,4-dihydro-2-methyl-4,4-diphenyl-2H-pyrrole?

(2S)-5-Ethyl-3,4-dihydro-2-methyl-4,4-diphenyl-2H-pyrrole has a molecular formula of C 19 H 21 N

What is the InChI Key of (2S)-5-Ethyl-3,4-dihydro-2-methyl-4,4-diphenyl-2H-pyrrole molecule?

The InChI Key of (2S)-5-Ethyl-3,4-dihydro-2-methyl-4,4-diphenyl-2H-pyrrole is: UPZKJIHNKKJIKX-HNNXBMFYSA-N.

(2S)-5-Ethyl-3,4-dihydro-2-methyl-4,4-diphenyl-2H-pyrrole

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for (2S)-5-Ethyl-3,4-dihydro-2-methyl-4,4-diphenyl-2H-pyrrole are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is (2S)-5-Ethyl-3,4-dihydro-2-methyl-4,4-diphenyl-2H-pyrrole?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is the (2S)-5-Ethyl-3,4-dihydro-2-methyl-4,4-diphenyl-2H-pyrrole?

The molecule (2S)-5-Ethyl-3,4-dihydro-2-methyl-4,4-diphenyl-2H-pyrrole presents a molecular formula of C₁₉H₂₁N and its IUPAC name is (2S)-5-ethyl-2-methyl-4,4-diphenyl-2,3-dihydropyrrole.

This molecule is a member of the class of pyrroles that is substituted at position 5 by an ethyl group. It has a role as a human metabolite. It is a human metabolite and a pyrrole..

3D structure

Cartesian coordinates

Geometry of (2S)-5-Ethyl-3,4-dihydro-2-methyl-4,4-diphenyl-2H-pyrrole in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

(2S)-5-Ethyl-3,4-dihydro-2-methyl-4,4-diphenyl-2H-pyrrole UPZKJIHNKKJIKX-HNNXBMFYSA-N chemical compound 2D structure molecule svg — (2S)-5-Ethyl-3,4-dihydro-2-methyl-4,4-diphenyl-2H-pyrrole

Molecule descriptors

IUPAC name	(2S)-5-ethyl-2-methyl-4,4-diphenyl-2,3-dihydropyrrole
InChI code	InChI=1S/C19H21N/c1-3-18-19(14-15(2)20-18,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1
InChI Key	UPZKJIHNKKJIKX-HNNXBMFYSA-N
SMILES	CCC1=N[C@@H](C)CC1(c1ccccc1)c1ccccc1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

(2S)-5-Ethyl-3,4-dihydro-2-methyl-4,4-diphenyl-2H-pyrrole
67979-74-2

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:

CAS number (Chemical Abstracts Service Registry Number) is a unique identifier is assigned to every chemical compound indexed in the CAS database.
Beilstein: The Beilstein database is a comprehensive source of information on organic chemistry, including information on chemical structures, properties, and reactions. The Beilstein database assigns unique identifiers which can be used to identify compounds in scientific literature and other sources.
ChEBI (Chemical Entities of Biological Interest): ChEBI is a database of small chemical molecules that are of interest in the field of biology.
PubChem CID (Compound Identifier): PubChem is a database of chemical compounds that is maintained by the National Institutes of Health (NIH).
RTECS number (Registry of Toxic Effects of Chemical Substances): The RTECS is a database of information on the toxic effects of chemicals, including information on their structures and properties.
ChEMBL (Compound Bioactivity Data): ChEMBL is a database of bioactivity data for small molecules, including information on their properties and structures.
CompTox Dashboard (Environmental Protection Agency): The CompTox Dashboard is a database of information on the toxicology and environmental effects of chemicals.

ZINC30731351
DTXSID60905042
SCHEMBL19718055

Physico-Chemical properties

IUPAC name	(2S)-5-ethyl-2-methyl-4,4-diphenyl-2,3-dihydropyrrole
Molecular formula	C₁₉H₂₁N
Molecular weight	263.377
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity	89.52
LogP	4.1
Topological polar surface area	12.4

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(K_ow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å² are required. Thus, molecules with a polar surface area greater than 140 Å² tend to be poorly permeable to cell membranes.