9-(benzenesulfonyl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carbonitrile

C19H16N2O2S — CID 11131503

IUPAC9-(benzenesulfonyl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carbonitrile
SMILESN#Cc1c2n(c3ccccc13)CCCC2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H16N2O2S/c20-13-16-15-9-4-5-10-17(15)21-12-6-11-18(19(16)21)24(22,23)14-7-2-1-3-8-14/h1-5,7-10,18H,6,11-12H2
InChIKeyGFXIBBRIOXLJFT-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.82
Rot. Bonds2

About 9-(benzenesulfonyl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carbonitrile

9-(benzenesulfonyl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carbonitrile (PubChem CID 11131503) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carbonitrile.

Molecular Properties

Compound Name9-(benzenesulfonyl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carbonitrile
PubChem CID11131503
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name9-(benzenesulfonyl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carbonitrile
SMILESN#Cc1c2n(c3ccccc13)CCCC2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H16N2O2S/c20-13-16-15-9-4-5-10-17(15)21-12-6-11-18(19(16)21)24(22,23)14-7-2-1-3-8-14/h1-5,7-10,18H,6,11-12H2
InChIKeyGFXIBBRIOXLJFT-UHFFFAOYSA-N
XLogP3.82
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carbonitrile?
The IUPAC name of 9-(benzenesulfonyl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carbonitrile (CID 11131503) is 9-(benzenesulfonyl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carbonitrile.
What is the SMILES notation for 9-(benzenesulfonyl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carbonitrile?
The canonical SMILES for 9-(benzenesulfonyl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carbonitrile is N#Cc1c2n(c3ccccc13)CCCC2S(=O)(=O)c1ccccc1.
What is the InChIKey of 9-(benzenesulfonyl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carbonitrile?
The InChIKey is GFXIBBRIOXLJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c20-13-16-15-9-4-5-10-17(15)21-12-6-11-18(19(16)21)24(22,23)14-7-2-1-3-8-14/h1-5,7-10,18H,6,11-12H2.
What are the key properties of 9-(benzenesulfonyl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carbonitrile?
9-(benzenesulfonyl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carbonitrile has a molecular weight of 336.42 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carbonitrile is sourced from PubChem (CID 11131503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).