9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole

C25H15ClN2O2S — CID 46183926

IUPAC9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole
SMILESO=S(=O)(c1ccccc1)n1c2ccc(C#Cc3ccccc3)cc2c2cc(Cl)cnc21
InChIInChI=1S/C25H15ClN2O2S/c26-20-16-23-22-15-19(12-11-18-7-3-1-4-8-18)13-14-24(22)28(25(23)27-17-20)31(29,30)21-9-5-2-6-10-21/h1-10,13-17H
InChIKeyCUAVNEITYZKHGC-UHFFFAOYSA-N
MW442.93 g/mol
LogP5.48
Rot. Bonds2

About 9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole

9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole (PubChem CID 46183926) has the molecular formula C25H15ClN2O2S and a molecular weight of 442.93 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole
PubChem CID46183926
Molecular FormulaC25H15ClN2O2S
Molecular Weight442.93 g/mol
Exact Mass442.05
IUPAC Name9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole
SMILESO=S(=O)(c1ccccc1)n1c2ccc(C#Cc3ccccc3)cc2c2cc(Cl)cnc21
InChIInChI=1S/C25H15ClN2O2S/c26-20-16-23-22-15-19(12-11-18-7-3-1-4-8-18)13-14-24(22)28(25(23)27-17-20)31(29,30)21-9-5-2-6-10-21/h1-10,13-17H
InChIKeyCUAVNEITYZKHGC-UHFFFAOYSA-N
XLogP5.48
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.93
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)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)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole (CID 46183926) is 9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole is O=S(=O)(c1ccccc1)n1c2ccc(C#Cc3ccccc3)cc2c2cc(Cl)cnc21.
What is the InChIKey of 9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole?
The InChIKey is CUAVNEITYZKHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN2O2S/c26-20-16-23-22-15-19(12-11-18-7-3-1-4-8-18)13-14-24(22)28(25(23)27-17-20)31(29,30)21-9-5-2-6-10-21/h1-10,13-17H.
What are the key properties of 9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole?
9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole has a molecular weight of 442.93 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole is sourced from PubChem (CID 46183926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).