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

C30H27FN2O2S — CID 68763110

IUPAC9-(benzenesulfonyl)-6-[1-(2-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole
SMILESC=C(c1ccc2c(c1)c1c(CCCCC)ccnc1n2S(=O)(=O)c1ccccc1)c1ccccc1F
InChIInChI=1S/C30H27FN2O2S/c1-3-4-6-11-22-18-19-32-30-29(22)26-20-23(21(2)25-14-9-10-15-27(25)31)16-17-28(26)33(30)36(34,35)24-12-7-5-8-13-24/h5,7-10,12-20H,2-4,6,11H2,1H3
InChIKeyKORFJFBIAZSYMC-UHFFFAOYSA-N
MW498.62 g/mol
LogP7.36
Rot. Bonds8

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

9-(benzenesulfonyl)-6-[1-(2-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole (PubChem CID 68763110) has the molecular formula C30H27FN2O2S and a molecular weight of 498.62 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-6-[1-(2-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-6-[1-(2-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole
PubChem CID68763110
Molecular FormulaC30H27FN2O2S
Molecular Weight498.62 g/mol
Exact Mass498.18
IUPAC Name9-(benzenesulfonyl)-6-[1-(2-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole
SMILESC=C(c1ccc2c(c1)c1c(CCCCC)ccnc1n2S(=O)(=O)c1ccccc1)c1ccccc1F
InChIInChI=1S/C30H27FN2O2S/c1-3-4-6-11-22-18-19-32-30-29(22)26-20-23(21(2)25-14-9-10-15-27(25)31)16-17-28(26)33(30)36(34,35)24-12-7-5-8-13-24/h5,7-10,12-20H,2-4,6,11H2,1H3
InChIKeyKORFJFBIAZSYMC-UHFFFAOYSA-N
XLogP7.36
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 ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-6-[1-(2-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-6-[1-(2-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole (CID 68763110) is 9-(benzenesulfonyl)-6-[1-(2-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-6-[1-(2-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-6-[1-(2-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole is C=C(c1ccc2c(c1)c1c(CCCCC)ccnc1n2S(=O)(=O)c1ccccc1)c1ccccc1F.
What is the InChIKey of 9-(benzenesulfonyl)-6-[1-(2-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole?
The InChIKey is KORFJFBIAZSYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O2S/c1-3-4-6-11-22-18-19-32-30-29(22)26-20-23(21(2)25-14-9-10-15-27(25)31)16-17-28(26)33(30)36(34,35)24-12-7-5-8-13-24/h5,7-10,12-20H,2-4,6,11H2,1H3.
What are the key properties of 9-(benzenesulfonyl)-6-[1-(2-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole?
9-(benzenesulfonyl)-6-[1-(2-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole has a molecular weight of 498.62 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-6-[1-(2-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole is sourced from PubChem (CID 68763110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).