1-[4-(4-methylsulfonylphenyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

C25H18N2O4S — CID 176780707

IUPAC1-[4-(4-methylsulfonylphenyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(-c3nc(C(=O)O)cc4c3[nH]c3ccccc34)cc2)cc1
InChIInChI=1S/C25H18N2O4S/c1-32(30,31)18-12-10-16(11-13-18)15-6-8-17(9-7-15)23-24-20(14-22(27-23)25(28)29)19-4-2-3-5-21(19)26-24/h2-14,26H,1H3,(H,28,29)
InChIKeyVLXYDGVLMHOBKZ-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.15
Rot. Bonds4

About 1-[4-(4-methylsulfonylphenyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

1-[4-(4-methylsulfonylphenyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 176780707) has the molecular formula C25H18N2O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-[4-(4-methylsulfonylphenyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-methylsulfonylphenyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID176780707
Molecular FormulaC25H18N2O4S
Molecular Weight442.50 g/mol
Exact Mass442.10
IUPAC Name1-[4-(4-methylsulfonylphenyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(-c3nc(C(=O)O)cc4c3[nH]c3ccccc34)cc2)cc1
InChIInChI=1S/C25H18N2O4S/c1-32(30,31)18-12-10-16(11-13-18)15-6-8-17(9-7-15)23-24-20(14-22(27-23)25(28)29)19-4-2-3-5-21(19)26-24/h2-14,26H,1H3,(H,28,29)
InChIKeyVLXYDGVLMHOBKZ-UHFFFAOYSA-N
XLogP5.15
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-methylsulfonylphenyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Harman-3-Carboxylic Acid
CID 5406157
9-(4-Butyl-phenyl)-5,5-dioxo-6,11-dihydro-5H-5lambda*6*-thia-11-aza-benzo[a]fluorene-3-carboxylic acid
CID 16047073
1-(4-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 53318996
3-{[(2,4-dimethylphenyl)sulfonyl]amino}-1H-indole-2-carboxylic acid
CID 2035044
3,3'-{[4-(methylthio)phenyl]methylene}bis(1H-indole-2-carboxylic acid)
CID 2965964
1-(3-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 53322763
1-benzoyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 53325014
methyl 1-(4-methylphenyl)-9H-beta-carboline-3-carboxylate
CID 5390121
1-Vinyl-beta-carboline-3-carboxylic acid
CID 13192928
3-{[(3,4-dimethylphenyl)sulfonyl]amino}-1H-indole-2-carboxylic acid
CID 1967488
1-(2-methylbenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 53319750
Nonocarboline B
CID 168287721

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylsulfonylphenyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-[4-(4-methylsulfonylphenyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 176780707) is 1-[4-(4-methylsulfonylphenyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-[4-(4-methylsulfonylphenyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-[4-(4-methylsulfonylphenyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid is CS(=O)(=O)c1ccc(-c2ccc(-c3nc(C(=O)O)cc4c3[nH]c3ccccc34)cc2)cc1.
What is the InChIKey of 1-[4-(4-methylsulfonylphenyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is VLXYDGVLMHOBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4S/c1-32(30,31)18-12-10-16(11-13-18)15-6-8-17(9-7-15)23-24-20(14-22(27-23)25(28)29)19-4-2-3-5-21(19)26-24/h2-14,26H,1H3,(H,28,29).
What are the key properties of 1-[4-(4-methylsulfonylphenyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-[4-(4-methylsulfonylphenyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 442.50 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylsulfonylphenyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 176780707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).