2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C26H26N2O2S — CID 46328289

IUPAC2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCc1ccc(C2c3[nH]c4ccccc4c3CCN2S(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C26H26N2O2S/c1-17-8-11-20(12-9-17)26-25-23(22-6-4-5-7-24(22)27-25)14-15-28(26)31(29,30)21-13-10-18(2)19(3)16-21/h4-13,16,26-27H,14-15H2,1-3H3
InChIKeyVIILWIWTGBOHLH-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.43
Rot. Bonds3

About 2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 46328289) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID46328289
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCc1ccc(C2c3[nH]c4ccccc4c3CCN2S(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C26H26N2O2S/c1-17-8-11-20(12-9-17)26-25-23(22-6-4-5-7-24(22)27-25)14-15-28(26)31(29,30)21-13-10-18(2)19(3)16-21/h4-13,16,26-27H,14-15H2,1-3H3
InChIKeyVIILWIWTGBOHLH-UHFFFAOYSA-N
XLogP5.43
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46328306
(1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 92870624
1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102267222
(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95988361
(1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 92870612
(1R)-1-(4-chlorophenyl)-2-(2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 92889554
(1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92706530
2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 171354809
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
1-ethyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3666968
N-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920765
4-(4-methoxy-3-methylphenyl)sulfonyl-3-(4-methylphenyl)piperazin-2-one
CID 110420093

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 46328289) is 2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is Cc1ccc(C2c3[nH]c4ccccc4c3CCN2S(=O)(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is VIILWIWTGBOHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-17-8-11-20(12-9-17)26-25-23(22-6-4-5-7-24(22)27-25)14-15-28(26)31(29,30)21-13-10-18(2)19(3)16-21/h4-13,16,26-27H,14-15H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 430.57 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 46328289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).