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

C30H27FN2O2S — CID 68763109

IUPAC9-(benzenesulfonyl)-6-[2-(3-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole
SMILESCCCCCc1ccnc2c1c1cc(C=Cc3cccc(F)c3)ccc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H27FN2O2S/c1-2-3-5-10-24-18-19-32-30-29(24)27-21-23(15-14-22-9-8-11-25(31)20-22)16-17-28(27)33(30)36(34,35)26-12-6-4-7-13-26/h4,6-9,11-21H,2-3,5,10H2,1H3
InChIKeyDFBQYQUNCQWFOO-UHFFFAOYSA-N
MW498.62 g/mol
LogP7.47
Rot. Bonds8

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

9-(benzenesulfonyl)-6-[2-(3-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole (PubChem CID 68763109) has the molecular formula C30H27FN2O2S and a molecular weight of 498.62 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-6-[2-(3-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-6-[2-(3-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole
PubChem CID68763109
Molecular FormulaC30H27FN2O2S
Molecular Weight498.62 g/mol
Exact Mass498.18
IUPAC Name9-(benzenesulfonyl)-6-[2-(3-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole
SMILESCCCCCc1ccnc2c1c1cc(C=Cc3cccc(F)c3)ccc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H27FN2O2S/c1-2-3-5-10-24-18-19-32-30-29(24)27-21-23(15-14-22-9-8-11-25(31)20-22)16-17-28(27)33(30)36(34,35)26-12-6-4-7-13-26/h4,6-9,11-21H,2-3,5,10H2,1H3
InChIKeyDFBQYQUNCQWFOO-UHFFFAOYSA-N
XLogP7.47
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-6-[2-(3-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-6-[2-(3-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole (CID 68763109) is 9-(benzenesulfonyl)-6-[2-(3-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-6-[2-(3-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-6-[2-(3-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole is CCCCCc1ccnc2c1c1cc(C=Cc3cccc(F)c3)ccc1n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 9-(benzenesulfonyl)-6-[2-(3-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole?
The InChIKey is DFBQYQUNCQWFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O2S/c1-2-3-5-10-24-18-19-32-30-29(24)27-21-23(15-14-22-9-8-11-25(31)20-22)16-17-28(27)33(30)36(34,35)26-12-6-4-7-13-26/h4,6-9,11-21H,2-3,5,10H2,1H3.
What are the key properties of 9-(benzenesulfonyl)-6-[2-(3-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole?
9-(benzenesulfonyl)-6-[2-(3-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole has a molecular weight of 498.62 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-6-[2-(3-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole is sourced from PubChem (CID 68763109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).