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

C33H22F2N2O2S — CID 66766252

IUPAC9-(benzenesulfonyl)-2,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole
SMILESO=S(=O)(c1ccccc1)n1c2ccc(C=Cc3cccc(F)c3)cc2c2ccc(C=Cc3cccc(F)c3)nc21
InChIInChI=1S/C33H22F2N2O2S/c34-26-8-4-6-23(20-26)12-13-25-15-19-32-31(22-25)30-18-17-28(16-14-24-7-5-9-27(35)21-24)36-33(30)37(32)40(38,39)29-10-2-1-3-11-29/h1-22H
InChIKeyULDIQHWHQRKQPY-UHFFFAOYSA-N
MW548.61 g/mol
LogP8.05
Rot. Bonds6

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

9-(benzenesulfonyl)-2,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole (PubChem CID 66766252) has the molecular formula C33H22F2N2O2S and a molecular weight of 548.61 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-2,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-2,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole
PubChem CID66766252
Molecular FormulaC33H22F2N2O2S
Molecular Weight548.61 g/mol
Exact Mass548.14
IUPAC Name9-(benzenesulfonyl)-2,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole
SMILESO=S(=O)(c1ccccc1)n1c2ccc(C=Cc3cccc(F)c3)cc2c2ccc(C=Cc3cccc(F)c3)nc21
InChIInChI=1S/C33H22F2N2O2S/c34-26-8-4-6-23(20-26)12-13-25-15-19-32-31(22-25)30-18-17-28(16-14-24-7-5-9-27(35)21-24)36-33(30)37(32)40(38,39)29-10-2-1-3-11-29/h1-22H
InChIKeyULDIQHWHQRKQPY-UHFFFAOYSA-N
XLogP8.05
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide
CID 90114870
10,14-Bis(3-fluorophenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 145635629
9-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)phenyl]carbazole
CID 169287117
2-Bromo-6-fluoro-9-(4-methylphenyl)sulfonylpyrido[2,3-b]indole
CID 135060098
2-Fluoro-5-(4-methylphenyl)sulfonyl-6-prop-2-enylindolo[2,3-b]indole
CID 139183153
N,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide
CID 166443859
9-(2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl)-3,6-diphenyl-9h-carbazole
CID 177823350
9-(benzenesulfonyl)-3-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole
CID 46186441
9-(benzenesulfonyl)-2-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole
CID 46186692
9-(benzenesulfonyl)-4-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole
CID 46186694
3-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9H-carbazole
CID 70934583
9-(4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl)-3,6-diphenyl-9h-carbazole
CID 89797569

Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-2,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-2,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole (CID 66766252) is 9-(benzenesulfonyl)-2,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-2,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-2,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole is O=S(=O)(c1ccccc1)n1c2ccc(C=Cc3cccc(F)c3)cc2c2ccc(C=Cc3cccc(F)c3)nc21.
What is the InChIKey of 9-(benzenesulfonyl)-2,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
The InChIKey is ULDIQHWHQRKQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F2N2O2S/c34-26-8-4-6-23(20-26)12-13-25-15-19-32-31(22-25)30-18-17-28(16-14-24-7-5-9-27(35)21-24)36-33(30)37(32)40(38,39)29-10-2-1-3-11-29/h1-22H.
What are the key properties of 9-(benzenesulfonyl)-2,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
9-(benzenesulfonyl)-2,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole has a molecular weight of 548.61 g/mol, XLogP of 8.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-2,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole is sourced from PubChem (CID 66766252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).