2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid

C21H20N2O3 — CID 113081838

IUPAC2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
SMILESCc1ccc(C(=O)N2CCc3[nH]c4ccc(C(=O)O)cc4c3C2)cc1C
InChIInChI=1S/C21H20N2O3/c1-12-3-4-14(9-13(12)2)20(24)23-8-7-19-17(11-23)16-10-15(21(25)26)5-6-18(16)22-19/h3-6,9-10,22H,7-8,11H2,1-2H3,(H,25,26)
InChIKeyMCOFHSZZWFPEDE-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.68
Rot. Bonds2

About 2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid

2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 113081838) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
PubChem CID113081838
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
SMILESCc1ccc(C(=O)N2CCc3[nH]c4ccc(C(=O)O)cc4c3C2)cc1C
InChIInChI=1S/C21H20N2O3/c1-12-3-4-14(9-13(12)2)20(24)23-8-7-19-17(11-23)16-10-15(21(25)26)5-6-18(16)22-19/h3-6,9-10,22H,7-8,11H2,1-2H3,(H,25,26)
InChIKeyMCOFHSZZWFPEDE-UHFFFAOYSA-N
XLogP3.68
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-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

2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 75414304
2-propanoyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 56766556
(3,4-dimethoxyphenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4839273
methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
2-(furan-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081820
2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 167927005
(4-bromophenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849584
(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3,4-dimethylphenyl)methanone
CID 112536771
methyl 2-(2,3-dihydro-1H-indene-5-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757669
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylphenyl)methanone
CID 32836266
[4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 141122674

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid (CID 113081838) is 2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid is Cc1ccc(C(=O)N2CCc3[nH]c4ccc(C(=O)O)cc4c3C2)cc1C.
What is the InChIKey of 2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is MCOFHSZZWFPEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-12-3-4-14(9-13(12)2)20(24)23-8-7-19-17(11-23)16-10-15(21(25)26)5-6-18(16)22-19/h3-6,9-10,22H,7-8,11H2,1-2H3,(H,25,26).
What are the key properties of 2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 113081838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).