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

C10H14N2 — CID 118474870

IUPAC(3aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-indole-2-carbonitrile
SMILESCC1=CCC2NC(C#N)C[C@@H]2C1
InChIInChI=1S/C10H14N2/c1-7-2-3-10-8(4-7)5-9(6-11)12-10/h2,8-10,12H,3-5H2,1H3/t8-,9?,10?/m0/s1
InChIKeyCYZUAXLRQKPJHN-IDKOKCKLSA-N
MW162.24 g/mol
LogP1.60
Rot. Bonds

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

(3aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-indole-2-carbonitrile (PubChem CID 118474870) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is (3aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-indole-2-carbonitrile.

Molecular Properties

Compound Name(3aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-indole-2-carbonitrile
PubChem CID118474870
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name(3aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-indole-2-carbonitrile
SMILESCC1=CCC2NC(C#N)C[C@@H]2C1
InChIInChI=1S/C10H14N2/c1-7-2-3-10-8(4-7)5-9(6-11)12-10/h2,8-10,12H,3-5H2,1H3/t8-,9?,10?/m0/s1
InChIKeyCYZUAXLRQKPJHN-IDKOKCKLSA-N
XLogP1.60
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-indole-2-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

5-fluoro-3-[(2R,4S)-4-fluoropyrrolidin-2-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 66694347
3-[(1R,4S)-4-(ethylamino)cyclohex-2-en-1-yl]propanenitrile
CID 10930682
N,6-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
CID 18926381
7-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-amine
CID 18926382
1-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-yl)-N-methylmethanamine
CID 19069748
N-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine
CID 19069753
2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine
CID 19069759
N-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ylmethyl)ethanamine
CID 19069765
6-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine
CID 19069770
5-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine
CID 19069774
N,N-dimethyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine
CID 19069785
2-(2-Azabicyclo[2.2.1]hept-5-en-1-yl)acetonitrile
CID 19101389

Frequently Asked Questions

What is the IUPAC name of (3aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-indole-2-carbonitrile?
The IUPAC name of (3aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-indole-2-carbonitrile (CID 118474870) is (3aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-indole-2-carbonitrile.
What is the SMILES notation for (3aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-indole-2-carbonitrile?
The canonical SMILES for (3aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-indole-2-carbonitrile is CC1=CCC2NC(C#N)C[C@@H]2C1.
What is the InChIKey of (3aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-indole-2-carbonitrile?
The InChIKey is CYZUAXLRQKPJHN-IDKOKCKLSA-N. The full InChI is InChI=1S/C10H14N2/c1-7-2-3-10-8(4-7)5-9(6-11)12-10/h2,8-10,12H,3-5H2,1H3/t8-,9?,10?/m0/s1.
What are the key properties of (3aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-indole-2-carbonitrile?
(3aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-indole-2-carbonitrile has a molecular weight of 162.24 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-indole-2-carbonitrile is sourced from PubChem (CID 118474870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).