(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1H-indole-7a-carbonitrile

C9H12N2O — CID 15811496

IUPAC(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1H-indole-7a-carbonitrile
SMILESN#C[C@]12CCCC[C@H]1CC(=O)N2
InChIInChI=1S/C9H12N2O/c10-6-9-4-2-1-3-7(9)5-8(12)11-9/h7H,1-5H2,(H,11,12)/t7-,9+/m0/s1
InChIKeyFCYLIBRBILRPHQ-IONNQARKSA-N
MW164.21 g/mol
LogP0.96
Rot. Bonds

About (3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1H-indole-7a-carbonitrile

(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1H-indole-7a-carbonitrile (PubChem CID 15811496) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is (3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1H-indole-7a-carbonitrile.

Molecular Properties

Compound Name(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1H-indole-7a-carbonitrile
PubChem CID15811496
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1H-indole-7a-carbonitrile
SMILESN#C[C@]12CCCC[C@H]1CC(=O)N2
InChIInChI=1S/C9H12N2O/c10-6-9-4-2-1-3-7(9)5-8(12)11-9/h7H,1-5H2,(H,11,12)/t7-,9+/m0/s1
InChIKeyFCYLIBRBILRPHQ-IONNQARKSA-N
XLogP0.96
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1H-indole-7a-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 (3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1H-indole-7a-carbonitrile?
The IUPAC name of (3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1H-indole-7a-carbonitrile (CID 15811496) is (3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1H-indole-7a-carbonitrile.
What is the SMILES notation for (3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1H-indole-7a-carbonitrile?
The canonical SMILES for (3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1H-indole-7a-carbonitrile is N#C[C@]12CCCC[C@H]1CC(=O)N2.
What is the InChIKey of (3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1H-indole-7a-carbonitrile?
The InChIKey is FCYLIBRBILRPHQ-IONNQARKSA-N. The full InChI is InChI=1S/C9H12N2O/c10-6-9-4-2-1-3-7(9)5-8(12)11-9/h7H,1-5H2,(H,11,12)/t7-,9+/m0/s1.
What are the key properties of (3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1H-indole-7a-carbonitrile?
(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1H-indole-7a-carbonitrile has a molecular weight of 164.21 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1H-indole-7a-carbonitrile is sourced from PubChem (CID 15811496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).