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

C25H29N3O3S — CID 164625571

IUPAC(2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3)cc2)c1
InChIInChI=1S/C25H29N3O3S/c1-32(30,31)22-7-4-6-19(14-22)18-11-9-17(10-12-18)13-21(16-26)27-25(29)24-15-20-5-2-3-8-23(20)28-24/h4,6-7,9-12,14,20-21,23-24,28H,2-3,5,8,13,15H2,1H3,(H,27,29)/t20-,21-,23-,24-/m0/s1
InChIKeyYSAQZLTXJUINGY-WMIMKTLMSA-N
MW451.59 g/mol
LogP3.23
Rot. Bonds6

About (2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-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-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 164625571) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is (2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-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-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID164625571
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name(2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3)cc2)c1
InChIInChI=1S/C25H29N3O3S/c1-32(30,31)22-7-4-6-19(14-22)18-11-9-17(10-12-18)13-21(16-26)27-25(29)24-15-20-5-2-3-8-23(20)28-24/h4,6-7,9-12,14,20-21,23-24,28H,2-3,5,8,13,15H2,1H3,(H,27,29)/t20-,21-,23-,24-/m0/s1
InChIKeyYSAQZLTXJUINGY-WMIMKTLMSA-N
XLogP3.23
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-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-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 164625571) is (2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-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-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-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CS(=O)(=O)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3)cc2)c1.
What is the InChIKey of (2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is YSAQZLTXJUINGY-WMIMKTLMSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-32(30,31)22-7-4-6-19(14-22)18-11-9-17(10-12-18)13-21(16-26)27-25(29)24-15-20-5-2-3-8-23(20)28-24/h4,6-7,9-12,14,20-21,23-24,28H,2-3,5,8,13,15H2,1H3,(H,27,29)/t20-,21-,23-,24-/m0/s1.
What are the key properties of (2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-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-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 164625571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).