5-bromo-2-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoic acid

C21H21BrN2O3 — CID 110501339

IUPAC5-bromo-2-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoic acid
SMILESCCCCn1c(C(=O)Nc2ccc(Br)cc2C(=O)O)c(C)c2ccccc21
InChIInChI=1S/C21H21BrN2O3/c1-3-4-11-24-18-8-6-5-7-15(18)13(2)19(24)20(25)23-17-10-9-14(22)12-16(17)21(26)27/h5-10,12H,3-4,11H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyBAKIGGVIKZYHEQ-UHFFFAOYSA-N
MW429.31 g/mol
LogP5.46
Rot. Bonds6

About 5-bromo-2-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoic acid

5-bromo-2-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoic acid (PubChem CID 110501339) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is 5-bromo-2-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoic acid
PubChem CID110501339
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name5-bromo-2-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoic acid
SMILESCCCCn1c(C(=O)Nc2ccc(Br)cc2C(=O)O)c(C)c2ccccc21
InChIInChI=1S/C21H21BrN2O3/c1-3-4-11-24-18-8-6-5-7-15(18)13(2)19(24)20(25)23-17-10-9-14(22)12-16(17)21(26)27/h5-10,12H,3-4,11H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyBAKIGGVIKZYHEQ-UHFFFAOYSA-N
XLogP5.46
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-N-(4-tert-butylphenyl)-3-methylindole-2-carboxamide
CID 110501283
1-butyl-3-methyl-N-(4-pyrrolidin-1-ylphenyl)indole-2-carboxamide
CID 110501327
1-butyl-N-(2,6-dichlorophenyl)-3-methylindole-2-carboxamide
CID 110501258
1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 110501236
methyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate
CID 110501319
1-butyl-3-methyl-N-(4-methyl-2-pyridinyl)indole-2-carboxamide
CID 110501362
4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid
CID 110497307
1-butyl-N-(6-chloro-2-pyridinyl)-3-methylindole-2-carboxamide
CID 110501404
1-butyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide
CID 110501382
5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid
CID 110501497
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate
CID 110503547
5-bromo-2-(naphthalene-1-carbonylamino)benzoic acid
CID 10090515

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoic acid?
The IUPAC name of 5-bromo-2-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoic acid (CID 110501339) is 5-bromo-2-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoic acid is CCCCn1c(C(=O)Nc2ccc(Br)cc2C(=O)O)c(C)c2ccccc21.
What is the InChIKey of 5-bromo-2-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoic acid?
The InChIKey is BAKIGGVIKZYHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-3-4-11-24-18-8-6-5-7-15(18)13(2)19(24)20(25)23-17-10-9-14(22)12-16(17)21(26)27/h5-10,12H,3-4,11H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 5-bromo-2-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoic acid?
5-bromo-2-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoic acid has a molecular weight of 429.31 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 110501339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).