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

C25H21ClN2O2S — CID 66766296

IUPAC9-(benzenesulfonyl)-3-chloro-6-(2-cyclohexylethynyl)pyrido[2,3-b]indole
SMILESO=S(=O)(c1ccccc1)n1c2ccc(C#CC3CCCCC3)cc2c2cc(Cl)cnc21
InChIInChI=1S/C25H21ClN2O2S/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/h2,5-6,9-10,13-18H,1,3-4,7-8H2
InChIKeyAOVWEFDNCMXJOI-UHFFFAOYSA-N
MW448.98 g/mol
LogP6.01
Rot. Bonds2

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

9-(benzenesulfonyl)-3-chloro-6-(2-cyclohexylethynyl)pyrido[2,3-b]indole (PubChem CID 66766296) has the molecular formula C25H21ClN2O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-3-chloro-6-(2-cyclohexylethynyl)pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-3-chloro-6-(2-cyclohexylethynyl)pyrido[2,3-b]indole
PubChem CID66766296
Molecular FormulaC25H21ClN2O2S
Molecular Weight448.98 g/mol
Exact Mass448.10
IUPAC Name9-(benzenesulfonyl)-3-chloro-6-(2-cyclohexylethynyl)pyrido[2,3-b]indole
SMILESO=S(=O)(c1ccccc1)n1c2ccc(C#CC3CCCCC3)cc2c2cc(Cl)cnc21
InChIInChI=1S/C25H21ClN2O2S/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/h2,5-6,9-10,13-18H,1,3-4,7-8H2
InChIKeyAOVWEFDNCMXJOI-UHFFFAOYSA-N
XLogP6.01
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-3-chloro-6-(2-cyclohexylethynyl)pyrido[2,3-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-3-chloro-6-(2-cyclohexylethynyl)pyrido[2,3-b]indole (CID 66766296) is 9-(benzenesulfonyl)-3-chloro-6-(2-cyclohexylethynyl)pyrido[2,3-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-3-chloro-6-(2-cyclohexylethynyl)pyrido[2,3-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-3-chloro-6-(2-cyclohexylethynyl)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-cyclohexylethynyl)pyrido[2,3-b]indole?
The InChIKey is AOVWEFDNCMXJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2S/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/h2,5-6,9-10,13-18H,1,3-4,7-8H2.
What are the key properties of 9-(benzenesulfonyl)-3-chloro-6-(2-cyclohexylethynyl)pyrido[2,3-b]indole?
9-(benzenesulfonyl)-3-chloro-6-(2-cyclohexylethynyl)pyrido[2,3-b]indole has a molecular weight of 448.98 g/mol, XLogP of 6.01, 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-cyclohexylethynyl)pyrido[2,3-b]indole is sourced from PubChem (CID 66766296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).