(2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C26H28N4O3S — CID 164625189

IUPAC(2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3)cc2)cc1C#N
InChIInChI=1S/C26H28N4O3S/c1-34(32,33)25-11-10-19(13-21(25)15-27)18-8-6-17(7-9-18)12-22(16-28)29-26(31)24-14-20-4-2-3-5-23(20)30-24/h6-11,13,20,22-24,30H,2-5,12,14H2,1H3,(H,29,31)/t20-,22-,23-,24-/m0/s1
InChIKeyJEVLWAWEIDQJSG-BIHRQFPBSA-N
MW476.60 g/mol
LogP3.10
Rot. Bonds6

About (2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

(2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 164625189) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is (2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID164625189
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name(2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3)cc2)cc1C#N
InChIInChI=1S/C26H28N4O3S/c1-34(32,33)25-11-10-19(13-21(25)15-27)18-8-6-17(7-9-18)12-22(16-28)29-26(31)24-14-20-4-2-3-5-23(20)30-24/h6-11,13,20,22-24,30H,2-5,12,14H2,1H3,(H,29,31)/t20-,22-,23-,24-/m0/s1
InChIKeyJEVLWAWEIDQJSG-BIHRQFPBSA-N
XLogP3.10
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide 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 (2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 164625189) is (2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3)cc2)cc1C#N.
What is the InChIKey of (2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is JEVLWAWEIDQJSG-BIHRQFPBSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-34(32,33)25-11-10-19(13-21(25)15-27)18-8-6-17(7-9-18)12-22(16-28)29-26(31)24-14-20-4-2-3-5-23(20)30-24/h6-11,13,20,22-24,30H,2-5,12,14H2,1H3,(H,29,31)/t20-,22-,23-,24-/m0/s1.
What are the key properties of (2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
(2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 164625189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).