9-(benzenesulfonyl)-4-chloro-6-[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole

C25H16ClFN2O2S — CID 66766158

IUPAC9-(benzenesulfonyl)-4-chloro-6-[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole
SMILESC=C(c1ccc2c(c1)c1c(Cl)ccnc1n2S(=O)(=O)c1ccccc1)c1ccccc1F
InChIInChI=1S/C25H16ClFN2O2S/c1-16(19-9-5-6-10-22(19)27)17-11-12-23-20(15-17)24-21(26)13-14-28-25(24)29(23)32(30,31)18-7-3-2-4-8-18/h2-15H,1H2
InChIKeyBXWOVDATENTGTH-UHFFFAOYSA-N
MW462.93 g/mol
LogP6.28
Rot. Bonds4

About 9-(benzenesulfonyl)-4-chloro-6-[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole

9-(benzenesulfonyl)-4-chloro-6-[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole (PubChem CID 66766158) has the molecular formula C25H16ClFN2O2S and a molecular weight of 462.93 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-4-chloro-6-[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-4-chloro-6-[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole
PubChem CID66766158
Molecular FormulaC25H16ClFN2O2S
Molecular Weight462.93 g/mol
Exact Mass462.06
IUPAC Name9-(benzenesulfonyl)-4-chloro-6-[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole
SMILESC=C(c1ccc2c(c1)c1c(Cl)ccnc1n2S(=O)(=O)c1ccccc1)c1ccccc1F
InChIInChI=1S/C25H16ClFN2O2S/c1-16(19-9-5-6-10-22(19)27)17-11-12-23-20(15-17)24-21(26)13-14-28-25(24)29(23)32(30,31)18-7-3-2-4-8-18/h2-15H,1H2
InChIKeyBXWOVDATENTGTH-UHFFFAOYSA-N
XLogP6.28
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 ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-4-chloro-6-[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-4-chloro-6-[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole (CID 66766158) is 9-(benzenesulfonyl)-4-chloro-6-[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-4-chloro-6-[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-4-chloro-6-[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole is C=C(c1ccc2c(c1)c1c(Cl)ccnc1n2S(=O)(=O)c1ccccc1)c1ccccc1F.
What is the InChIKey of 9-(benzenesulfonyl)-4-chloro-6-[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
The InChIKey is BXWOVDATENTGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN2O2S/c1-16(19-9-5-6-10-22(19)27)17-11-12-23-20(15-17)24-21(26)13-14-28-25(24)29(23)32(30,31)18-7-3-2-4-8-18/h2-15H,1H2.
What are the key properties of 9-(benzenesulfonyl)-4-chloro-6-[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
9-(benzenesulfonyl)-4-chloro-6-[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole has a molecular weight of 462.93 g/mol, XLogP of 6.28, 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-[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole is sourced from PubChem (CID 66766158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).