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

C11H16N2O — CID 102090966

IUPAC(3aS,7aS)-1-ethyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile
SMILESCCN1C(=O)C[C@@H]2CCCC[C@@]21C#N
InChIInChI=1S/C11H16N2O/c1-2-13-10(14)7-9-5-3-4-6-11(9,13)8-12/h9H,2-7H2,1H3/t9-,11+/m0/s1
InChIKeyIUDOKFQYMPYTJC-GXSJLCMTSA-N
MW192.26 g/mol
LogP1.69
Rot. Bonds1

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

(3aS,7aS)-1-ethyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile (PubChem CID 102090966) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is (3aS,7aS)-1-ethyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile.

Molecular Properties

Compound Name(3aS,7aS)-1-ethyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile
PubChem CID102090966
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name(3aS,7aS)-1-ethyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile
SMILESCCN1C(=O)C[C@@H]2CCCC[C@@]21C#N
InChIInChI=1S/C11H16N2O/c1-2-13-10(14)7-9-5-3-4-6-11(9,13)8-12/h9H,2-7H2,1H3/t9-,11+/m0/s1
InChIKeyIUDOKFQYMPYTJC-GXSJLCMTSA-N
XLogP1.69
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-ethyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile?
The IUPAC name of (3aS,7aS)-1-ethyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile (CID 102090966) is (3aS,7aS)-1-ethyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile.
What is the SMILES notation for (3aS,7aS)-1-ethyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile?
The canonical SMILES for (3aS,7aS)-1-ethyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile is CCN1C(=O)C[C@@H]2CCCC[C@@]21C#N.
What is the InChIKey of (3aS,7aS)-1-ethyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile?
The InChIKey is IUDOKFQYMPYTJC-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H16N2O/c1-2-13-10(14)7-9-5-3-4-6-11(9,13)8-12/h9H,2-7H2,1H3/t9-,11+/m0/s1.
What are the key properties of (3aS,7aS)-1-ethyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile?
(3aS,7aS)-1-ethyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile has a molecular weight of 192.26 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-ethyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile is sourced from PubChem (CID 102090966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).