9-(benzenesulfonyl)-4-chloro-6-[2-(cyclohexen-1-yl)ethynyl]pyrido[2,3-b]indole

C25H19ClN2O2S — CID 66765908

IUPAC9-(benzenesulfonyl)-4-chloro-6-[2-(cyclohexen-1-yl)ethynyl]pyrido[2,3-b]indole
SMILESO=S(=O)(c1ccccc1)n1c2ccc(C#CC3=CCCCC3)cc2c2c(Cl)ccnc21
InChIInChI=1S/C25H19ClN2O2S/c26-22-15-16-27-25-24(22)21-17-19(12-11-18-7-3-1-4-8-18)13-14-23(21)28(25)31(29,30)20-9-5-2-6-10-20/h2,5-7,9-10,13-17H,1,3-4,8H2
InChIKeyUWLSYBKGKXVJLE-UHFFFAOYSA-N
MW446.96 g/mol
LogP5.93
Rot. Bonds2

About 9-(benzenesulfonyl)-4-chloro-6-[2-(cyclohexen-1-yl)ethynyl]pyrido[2,3-b]indole

9-(benzenesulfonyl)-4-chloro-6-[2-(cyclohexen-1-yl)ethynyl]pyrido[2,3-b]indole (PubChem CID 66765908) has the molecular formula C25H19ClN2O2S and a molecular weight of 446.96 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-4-chloro-6-[2-(cyclohexen-1-yl)ethynyl]pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-4-chloro-6-[2-(cyclohexen-1-yl)ethynyl]pyrido[2,3-b]indole
PubChem CID66765908
Molecular FormulaC25H19ClN2O2S
Molecular Weight446.96 g/mol
Exact Mass446.09
IUPAC Name9-(benzenesulfonyl)-4-chloro-6-[2-(cyclohexen-1-yl)ethynyl]pyrido[2,3-b]indole
SMILESO=S(=O)(c1ccccc1)n1c2ccc(C#CC3=CCCCC3)cc2c2c(Cl)ccnc21
InChIInChI=1S/C25H19ClN2O2S/c26-22-15-16-27-25-24(22)21-17-19(12-11-18-7-3-1-4-8-18)13-14-23(21)28(25)31(29,30)20-9-5-2-6-10-20/h2,5-7,9-10,13-17H,1,3-4,8H2
InChIKeyUWLSYBKGKXVJLE-UHFFFAOYSA-N
XLogP5.93
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9-(benzenesulfonyl)-4-chloro-6-[2-(cyclohexen-1-yl)ethynyl]pyrido[2,3-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-4-chloro-6-[2-(cyclohexen-1-yl)ethynyl]pyrido[2,3-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-4-chloro-6-[2-(cyclohexen-1-yl)ethynyl]pyrido[2,3-b]indole (CID 66765908) is 9-(benzenesulfonyl)-4-chloro-6-[2-(cyclohexen-1-yl)ethynyl]pyrido[2,3-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-4-chloro-6-[2-(cyclohexen-1-yl)ethynyl]pyrido[2,3-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-4-chloro-6-[2-(cyclohexen-1-yl)ethynyl]pyrido[2,3-b]indole is O=S(=O)(c1ccccc1)n1c2ccc(C#CC3=CCCCC3)cc2c2c(Cl)ccnc21.
What is the InChIKey of 9-(benzenesulfonyl)-4-chloro-6-[2-(cyclohexen-1-yl)ethynyl]pyrido[2,3-b]indole?
The InChIKey is UWLSYBKGKXVJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O2S/c26-22-15-16-27-25-24(22)21-17-19(12-11-18-7-3-1-4-8-18)13-14-23(21)28(25)31(29,30)20-9-5-2-6-10-20/h2,5-7,9-10,13-17H,1,3-4,8H2.
What are the key properties of 9-(benzenesulfonyl)-4-chloro-6-[2-(cyclohexen-1-yl)ethynyl]pyrido[2,3-b]indole?
9-(benzenesulfonyl)-4-chloro-6-[2-(cyclohexen-1-yl)ethynyl]pyrido[2,3-b]indole has a molecular weight of 446.96 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-4-chloro-6-[2-(cyclohexen-1-yl)ethynyl]pyrido[2,3-b]indole is sourced from PubChem (CID 66765908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).