(3aS,7aS)-1-methyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile

C10H14N2O — CID 10954089

IUPAC(3aS,7aS)-1-methyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile
SMILESCN1C(=O)C[C@@H]2CCCC[C@@]21C#N
InChIInChI=1S/C10H14N2O/c1-12-9(13)6-8-4-2-3-5-10(8,12)7-11/h8H,2-6H2,1H3/t8-,10+/m0/s1
InChIKeyOISQBUVQEDMVRT-WCBMZHEXSA-N
MW178.23 g/mol
LogP1.30
Rot. Bonds

About (3aS,7aS)-1-methyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile

(3aS,7aS)-1-methyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile (PubChem CID 10954089) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is (3aS,7aS)-1-methyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile.

Molecular Properties

Compound Name(3aS,7aS)-1-methyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile
PubChem CID10954089
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name(3aS,7aS)-1-methyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile
SMILESCN1C(=O)C[C@@H]2CCCC[C@@]21C#N
InChIInChI=1S/C10H14N2O/c1-12-9(13)6-8-4-2-3-5-10(8,12)7-11/h8H,2-6H2,1H3/t8-,10+/m0/s1
InChIKeyOISQBUVQEDMVRT-WCBMZHEXSA-N
XLogP1.30
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-methyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile?
The IUPAC name of (3aS,7aS)-1-methyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile (CID 10954089) is (3aS,7aS)-1-methyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile.
What is the SMILES notation for (3aS,7aS)-1-methyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile?
The canonical SMILES for (3aS,7aS)-1-methyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile is CN1C(=O)C[C@@H]2CCCC[C@@]21C#N.
What is the InChIKey of (3aS,7aS)-1-methyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile?
The InChIKey is OISQBUVQEDMVRT-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H14N2O/c1-12-9(13)6-8-4-2-3-5-10(8,12)7-11/h8H,2-6H2,1H3/t8-,10+/m0/s1.
What are the key properties of (3aS,7aS)-1-methyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile?
(3aS,7aS)-1-methyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile has a molecular weight of 178.23 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-methyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile is sourced from PubChem (CID 10954089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).