3-[(5-bromo-7-methyl-1H-indole-2-carbonyl)amino]benzoic acid

C17H13BrN2O3 — CID 167891028

IUPAC3-[(5-bromo-7-methyl-1H-indole-2-carbonyl)amino]benzoic acid
SMILESCc1cc(Br)cc2cc(C(=O)Nc3cccc(C(=O)O)c3)[nH]c12
InChIInChI=1S/C17H13BrN2O3/c1-9-5-12(18)6-11-8-14(20-15(9)11)16(21)19-13-4-2-3-10(7-13)17(22)23/h2-8,20H,1H3,(H,19,21)(H,22,23)
InChIKeyXQVFKNNCRIWGIB-UHFFFAOYSA-N
MW373.21 g/mol
LogP4.19
Rot. Bonds3

About 3-[(5-bromo-7-methyl-1H-indole-2-carbonyl)amino]benzoic acid

3-[(5-bromo-7-methyl-1H-indole-2-carbonyl)amino]benzoic acid (PubChem CID 167891028) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is 3-[(5-bromo-7-methyl-1H-indole-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-7-methyl-1H-indole-2-carbonyl)amino]benzoic acid
PubChem CID167891028
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name3-[(5-bromo-7-methyl-1H-indole-2-carbonyl)amino]benzoic acid
SMILESCc1cc(Br)cc2cc(C(=O)Nc3cccc(C(=O)O)c3)[nH]c12
InChIInChI=1S/C17H13BrN2O3/c1-9-5-12(18)6-11-8-14(20-15(9)11)16(21)19-13-4-2-3-10(7-13)17(22)23/h2-8,20H,1H3,(H,19,21)(H,22,23)
InChIKeyXQVFKNNCRIWGIB-UHFFFAOYSA-N
XLogP4.19
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-[(5-bromo-7-methyl-1H-indole-2-carbonyl)amino]benzoic 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

3-[(5-bromo-2-methylbenzoyl)amino]benzoic acid
CID 65306133
6-bromo-N-(3-bromophenyl)-1H-indole-2-carboxamide
CID 175535404
3-benzamido-N-(3-bromophenyl)benzamide
CID 1304486
3-[[2-(2-methylphenyl)-5-(2-phenylethenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 174445101
3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 22777929
3-[[4-bromo-2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid
CID 118714641
3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid
CID 18949195
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987
3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid
CID 1267744
3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 28741856
3-[(5-bromo-2-hydroxybenzoyl)amino]benzoic acid
CID 5254471
3-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 43238382

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-7-methyl-1H-indole-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(5-bromo-7-methyl-1H-indole-2-carbonyl)amino]benzoic acid (CID 167891028) is 3-[(5-bromo-7-methyl-1H-indole-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(5-bromo-7-methyl-1H-indole-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(5-bromo-7-methyl-1H-indole-2-carbonyl)amino]benzoic acid is Cc1cc(Br)cc2cc(C(=O)Nc3cccc(C(=O)O)c3)[nH]c12.
What is the InChIKey of 3-[(5-bromo-7-methyl-1H-indole-2-carbonyl)amino]benzoic acid?
The InChIKey is XQVFKNNCRIWGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-9-5-12(18)6-11-8-14(20-15(9)11)16(21)19-13-4-2-3-10(7-13)17(22)23/h2-8,20H,1H3,(H,19,21)(H,22,23).
What are the key properties of 3-[(5-bromo-7-methyl-1H-indole-2-carbonyl)amino]benzoic acid?
3-[(5-bromo-7-methyl-1H-indole-2-carbonyl)amino]benzoic acid has a molecular weight of 373.21 g/mol, XLogP of 4.19, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-7-methyl-1H-indole-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167891028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).