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

C33H22F2N2O2S — CID 66765950

IUPAC9-(benzenesulfonyl)-4,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole
SMILESO=S(=O)(c1ccccc1)n1c2ccc(C=Cc3cccc(F)c3)cc2c2c(C=Cc3cccc(F)c3)ccnc21
InChIInChI=1S/C33H22F2N2O2S/c34-27-8-4-6-23(20-27)12-13-25-15-17-31-30(22-25)32-26(16-14-24-7-5-9-28(35)21-24)18-19-36-33(32)37(31)40(38,39)29-10-2-1-3-11-29/h1-22H
InChIKeyHERYKDPRAGHYFB-UHFFFAOYSA-N
MW548.61 g/mol
LogP8.05
Rot. Bonds6

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

9-(benzenesulfonyl)-4,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole (PubChem CID 66765950) has the molecular formula C33H22F2N2O2S and a molecular weight of 548.61 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-4,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-4,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole
PubChem CID66765950
Molecular FormulaC33H22F2N2O2S
Molecular Weight548.61 g/mol
Exact Mass548.14
IUPAC Name9-(benzenesulfonyl)-4,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole
SMILESO=S(=O)(c1ccccc1)n1c2ccc(C=Cc3cccc(F)c3)cc2c2c(C=Cc3cccc(F)c3)ccnc21
InChIInChI=1S/C33H22F2N2O2S/c34-27-8-4-6-23(20-27)12-13-25-15-17-31-30(22-25)32-26(16-14-24-7-5-9-28(35)21-24)18-19-36-33(32)37(31)40(38,39)29-10-2-1-3-11-29/h1-22H
InChIKeyHERYKDPRAGHYFB-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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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-4,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-4,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole (CID 66765950) is 9-(benzenesulfonyl)-4,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-4,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-4,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole is O=S(=O)(c1ccccc1)n1c2ccc(C=Cc3cccc(F)c3)cc2c2c(C=Cc3cccc(F)c3)ccnc21.
What is the InChIKey of 9-(benzenesulfonyl)-4,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
The InChIKey is HERYKDPRAGHYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F2N2O2S/c34-27-8-4-6-23(20-27)12-13-25-15-17-31-30(22-25)32-26(16-14-24-7-5-9-28(35)21-24)18-19-36-33(32)37(31)40(38,39)29-10-2-1-3-11-29/h1-22H.
What are the key properties of 9-(benzenesulfonyl)-4,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
9-(benzenesulfonyl)-4,6-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)-4,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole is sourced from PubChem (CID 66765950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).