2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)benzonitrile

C18H15N3O2S — CID 23936331

IUPAC2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C18H15N3O2S/c19-11-13-5-1-4-8-18(13)24(22,23)21-10-9-15-14-6-2-3-7-16(14)20-17(15)12-21/h1-8,20H,9-10,12H2
InChIKeyMWNTUEOQHXCPAE-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.79
Rot. Bonds2

About 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)benzonitrile

2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)benzonitrile (PubChem CID 23936331) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)benzonitrile.

Molecular Properties

Compound Name2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)benzonitrile
PubChem CID23936331
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C18H15N3O2S/c19-11-13-5-1-4-8-18(13)24(22,23)21-10-9-15-14-6-2-3-7-16(14)20-17(15)12-21/h1-8,20H,9-10,12H2
InChIKeyMWNTUEOQHXCPAE-UHFFFAOYSA-N
XLogP2.79
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)benzonitrile?
The IUPAC name of 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)benzonitrile (CID 23936331) is 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)benzonitrile.
What is the SMILES notation for 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)benzonitrile?
The canonical SMILES for 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)benzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)benzonitrile?
The InChIKey is MWNTUEOQHXCPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c19-11-13-5-1-4-8-18(13)24(22,23)21-10-9-15-14-6-2-3-7-16(14)20-17(15)12-21/h1-8,20H,9-10,12H2.
What are the key properties of 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)benzonitrile?
2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)benzonitrile has a molecular weight of 337.40 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)benzonitrile is sourced from PubChem (CID 23936331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).