4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)quinoline-2-carbonitrile

C18H19N3 — CID 133354502

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)quinoline-2-carbonitrile
SMILESN#Cc1cc(N2CCC3CCCCC32)c2ccccc2n1
InChIInChI=1S/C18H19N3/c19-12-14-11-18(15-6-2-3-7-16(15)20-14)21-10-9-13-5-1-4-8-17(13)21/h2-3,6-7,11,13,17H,1,4-5,8-10H2
InChIKeyQNKDKAUYDXOCMY-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.88
Rot. Bonds1

About 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)quinoline-2-carbonitrile

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)quinoline-2-carbonitrile (PubChem CID 133354502) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)quinoline-2-carbonitrile
PubChem CID133354502
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)quinoline-2-carbonitrile
SMILESN#Cc1cc(N2CCC3CCCCC32)c2ccccc2n1
InChIInChI=1S/C18H19N3/c19-12-14-11-18(15-6-2-3-7-16(15)20-14)21-10-9-13-5-1-4-8-17(13)21/h2-3,6-7,11,13,17H,1,4-5,8-10H2
InChIKeyQNKDKAUYDXOCMY-UHFFFAOYSA-N
XLogP3.88
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)quinoline-2-carbonitrile?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)quinoline-2-carbonitrile (CID 133354502) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)quinoline-2-carbonitrile.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)quinoline-2-carbonitrile?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)quinoline-2-carbonitrile is N#Cc1cc(N2CCC3CCCCC32)c2ccccc2n1.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)quinoline-2-carbonitrile?
The InChIKey is QNKDKAUYDXOCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c19-12-14-11-18(15-6-2-3-7-16(15)20-14)21-10-9-13-5-1-4-8-17(13)21/h2-3,6-7,11,13,17H,1,4-5,8-10H2.
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)quinoline-2-carbonitrile?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)quinoline-2-carbonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)quinoline-2-carbonitrile is sourced from PubChem (CID 133354502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).