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

C29H28N2O3S — CID 66766255

IUPAC9-(benzenesulfonyl)-6-(4-methoxyphenyl)-2-pentylpyrido[2,3-b]indole
SMILESCCCCCc1ccc2c3cc(-c4ccc(OC)cc4)ccc3n(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C29H28N2O3S/c1-3-4-6-9-23-15-18-26-27-20-22(21-12-16-24(34-2)17-13-21)14-19-28(27)31(29(26)30-23)35(32,33)25-10-7-5-8-11-25/h5,7-8,10-20H,3-4,6,9H2,1-2H3
InChIKeyVTKULWOJXMUVTQ-UHFFFAOYSA-N
MW484.62 g/mol
LogP6.83
Rot. Bonds8

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

9-(benzenesulfonyl)-6-(4-methoxyphenyl)-2-pentylpyrido[2,3-b]indole (PubChem CID 66766255) has the molecular formula C29H28N2O3S and a molecular weight of 484.62 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-6-(4-methoxyphenyl)-2-pentylpyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-6-(4-methoxyphenyl)-2-pentylpyrido[2,3-b]indole
PubChem CID66766255
Molecular FormulaC29H28N2O3S
Molecular Weight484.62 g/mol
Exact Mass484.18
IUPAC Name9-(benzenesulfonyl)-6-(4-methoxyphenyl)-2-pentylpyrido[2,3-b]indole
SMILESCCCCCc1ccc2c3cc(-c4ccc(OC)cc4)ccc3n(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C29H28N2O3S/c1-3-4-6-9-23-15-18-26-27-20-22(21-12-16-24(34-2)17-13-21)14-19-28(27)31(29(26)30-23)35(32,33)25-10-7-5-8-11-25/h5,7-8,10-20H,3-4,6,9H2,1-2H3
InChIKeyVTKULWOJXMUVTQ-UHFFFAOYSA-N
XLogP6.83
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-2-pentylpyrido[2,3-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-6-(4-methoxyphenyl)-2-pentylpyrido[2,3-b]indole (CID 66766255) is 9-(benzenesulfonyl)-6-(4-methoxyphenyl)-2-pentylpyrido[2,3-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-6-(4-methoxyphenyl)-2-pentylpyrido[2,3-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-6-(4-methoxyphenyl)-2-pentylpyrido[2,3-b]indole is CCCCCc1ccc2c3cc(-c4ccc(OC)cc4)ccc3n(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of 9-(benzenesulfonyl)-6-(4-methoxyphenyl)-2-pentylpyrido[2,3-b]indole?
The InChIKey is VTKULWOJXMUVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3S/c1-3-4-6-9-23-15-18-26-27-20-22(21-12-16-24(34-2)17-13-21)14-19-28(27)31(29(26)30-23)35(32,33)25-10-7-5-8-11-25/h5,7-8,10-20H,3-4,6,9H2,1-2H3.
What are the key properties of 9-(benzenesulfonyl)-6-(4-methoxyphenyl)-2-pentylpyrido[2,3-b]indole?
9-(benzenesulfonyl)-6-(4-methoxyphenyl)-2-pentylpyrido[2,3-b]indole has a molecular weight of 484.62 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-6-(4-methoxyphenyl)-2-pentylpyrido[2,3-b]indole is sourced from PubChem (CID 66766255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).