2,4-dimethyl-5-[(2-pyrrolidin-1-ylsulfinylphenyl)methyl]-1H-pyrrole-3-carbonitrile

C18H21N3OS — CID 123292470

IUPAC2,4-dimethyl-5-[(2-pyrrolidin-1-ylsulfinylphenyl)methyl]-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(Cc2ccccc2S(=O)N2CCCC2)c(C)c1C#N
InChIInChI=1S/C18H21N3OS/c1-13-16(12-19)14(2)20-17(13)11-15-7-3-4-8-18(15)23(22)21-9-5-6-10-21/h3-4,7-8,20H,5-6,9-11H2,1-2H3
InChIKeyOGQFGPBDGBLKIG-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.21
Rot. Bonds4

About 2,4-dimethyl-5-[(2-pyrrolidin-1-ylsulfinylphenyl)methyl]-1H-pyrrole-3-carbonitrile

2,4-dimethyl-5-[(2-pyrrolidin-1-ylsulfinylphenyl)methyl]-1H-pyrrole-3-carbonitrile (PubChem CID 123292470) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(2-pyrrolidin-1-ylsulfinylphenyl)methyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2,4-dimethyl-5-[(2-pyrrolidin-1-ylsulfinylphenyl)methyl]-1H-pyrrole-3-carbonitrile
PubChem CID123292470
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name2,4-dimethyl-5-[(2-pyrrolidin-1-ylsulfinylphenyl)methyl]-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(Cc2ccccc2S(=O)N2CCCC2)c(C)c1C#N
InChIInChI=1S/C18H21N3OS/c1-13-16(12-19)14(2)20-17(13)11-15-7-3-4-8-18(15)23(22)21-9-5-6-10-21/h3-4,7-8,20H,5-6,9-11H2,1-2H3
InChIKeyOGQFGPBDGBLKIG-UHFFFAOYSA-N
XLogP3.21
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,4-dimethyl-5-[(2-pyrrolidin-1-ylsulfinylphenyl)methyl]-1H-pyrrole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(2-pyrrolidin-1-ylsulfinylphenyl)methyl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2,4-dimethyl-5-[(2-pyrrolidin-1-ylsulfinylphenyl)methyl]-1H-pyrrole-3-carbonitrile (CID 123292470) is 2,4-dimethyl-5-[(2-pyrrolidin-1-ylsulfinylphenyl)methyl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2,4-dimethyl-5-[(2-pyrrolidin-1-ylsulfinylphenyl)methyl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2,4-dimethyl-5-[(2-pyrrolidin-1-ylsulfinylphenyl)methyl]-1H-pyrrole-3-carbonitrile is Cc1[nH]c(Cc2ccccc2S(=O)N2CCCC2)c(C)c1C#N.
What is the InChIKey of 2,4-dimethyl-5-[(2-pyrrolidin-1-ylsulfinylphenyl)methyl]-1H-pyrrole-3-carbonitrile?
The InChIKey is OGQFGPBDGBLKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-13-16(12-19)14(2)20-17(13)11-15-7-3-4-8-18(15)23(22)21-9-5-6-10-21/h3-4,7-8,20H,5-6,9-11H2,1-2H3.
What are the key properties of 2,4-dimethyl-5-[(2-pyrrolidin-1-ylsulfinylphenyl)methyl]-1H-pyrrole-3-carbonitrile?
2,4-dimethyl-5-[(2-pyrrolidin-1-ylsulfinylphenyl)methyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 327.45 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(2-pyrrolidin-1-ylsulfinylphenyl)methyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 123292470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).