9-(benzenesulfonyl)-4-chloro-6-[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole

C25H16ClFN2O2S — CID 66766157

IUPAC9-(benzenesulfonyl)-4-chloro-6-[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole
SMILESO=S(=O)(c1ccccc1)n1c2ccc(C=Cc3cccc(F)c3)cc2c2c(Cl)ccnc21
InChIInChI=1S/C25H16ClFN2O2S/c26-22-13-14-28-25-24(22)21-16-18(10-9-17-5-4-6-19(27)15-17)11-12-23(21)29(25)32(30,31)20-7-2-1-3-8-20/h1-16H
InChIKeyDRXMGPSMGIOMFQ-UHFFFAOYSA-N
MW462.93 g/mol
LogP6.39
Rot. Bonds4

About 9-(benzenesulfonyl)-4-chloro-6-[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole

9-(benzenesulfonyl)-4-chloro-6-[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole (PubChem CID 66766157) has the molecular formula C25H16ClFN2O2S and a molecular weight of 462.93 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-4-chloro-6-[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-4-chloro-6-[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole
PubChem CID66766157
Molecular FormulaC25H16ClFN2O2S
Molecular Weight462.93 g/mol
Exact Mass462.06
IUPAC Name9-(benzenesulfonyl)-4-chloro-6-[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole
SMILESO=S(=O)(c1ccccc1)n1c2ccc(C=Cc3cccc(F)c3)cc2c2c(Cl)ccnc21
InChIInChI=1S/C25H16ClFN2O2S/c26-22-13-14-28-25-24(22)21-16-18(10-9-17-5-4-6-19(27)15-17)11-12-23(21)29(25)32(30,31)20-7-2-1-3-8-20/h1-16H
InChIKeyDRXMGPSMGIOMFQ-UHFFFAOYSA-N
XLogP6.39
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-4-chloro-6-[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-4-chloro-6-[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole (CID 66766157) is 9-(benzenesulfonyl)-4-chloro-6-[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-4-chloro-6-[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-4-chloro-6-[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole is O=S(=O)(c1ccccc1)n1c2ccc(C=Cc3cccc(F)c3)cc2c2c(Cl)ccnc21.
What is the InChIKey of 9-(benzenesulfonyl)-4-chloro-6-[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
The InChIKey is DRXMGPSMGIOMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN2O2S/c26-22-13-14-28-25-24(22)21-16-18(10-9-17-5-4-6-19(27)15-17)11-12-23(21)29(25)32(30,31)20-7-2-1-3-8-20/h1-16H.
What are the key properties of 9-(benzenesulfonyl)-4-chloro-6-[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
9-(benzenesulfonyl)-4-chloro-6-[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole has a molecular weight of 462.93 g/mol, XLogP of 6.39, 4 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-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole is sourced from PubChem (CID 66766157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).