2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]benzoic acid

C20H15N3O3 — CID 5409746

IUPAC2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]benzoic acid
SMILESCc1nc(C(=O)Nc2ccccc2C(=O)O)cc2c1[nH]c1ccccc12
InChIInChI=1S/C20H15N3O3/c1-11-18-14(12-6-2-4-8-15(12)22-18)10-17(21-11)19(24)23-16-9-5-3-7-13(16)20(25)26/h2-10,22H,1H3,(H,23,24)(H,25,26)
InChIKeyJXKKWYPQTJBSEX-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.98
Rot. Bonds3

About 2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]benzoic acid

2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]benzoic acid (PubChem CID 5409746) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]benzoic acid
PubChem CID5409746
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]benzoic acid
SMILESCc1nc(C(=O)Nc2ccccc2C(=O)O)cc2c1[nH]c1ccccc12
InChIInChI=1S/C20H15N3O3/c1-11-18-14(12-6-2-4-8-15(12)22-18)10-17(21-11)19(24)23-16-9-5-3-7-13(16)20(25)26/h2-10,22H,1H3,(H,23,24)(H,25,26)
InChIKeyJXKKWYPQTJBSEX-UHFFFAOYSA-N
XLogP3.98
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 5408289
1-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6017118
3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6217394
N-hydroxy-4-[[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]methyl]benzamide
CID 86342534
benzyl (3S)-3-amino-4-[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]-4-oxobutanoate
CID 57403192
1-methyl-N-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6235992
N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6221789
1-(2-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 175123310
N-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6217429
2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 6216968
3-hydroxy-9H-carbazole-1-carboxylic acid
CID 154084192
N-(6-chloro-2-methyl-3-pyridinyl)-1H-indole-3-carboxamide
CID 107301351

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]benzoic acid (CID 5409746) is 2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]benzoic acid is Cc1nc(C(=O)Nc2ccccc2C(=O)O)cc2c1[nH]c1ccccc12.
What is the InChIKey of 2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]benzoic acid?
The InChIKey is JXKKWYPQTJBSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c1-11-18-14(12-6-2-4-8-15(12)22-18)10-17(21-11)19(24)23-16-9-5-3-7-13(16)20(25)26/h2-10,22H,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]benzoic acid?
2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]benzoic acid has a molecular weight of 345.36 g/mol, XLogP of 3.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 5409746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).