2-[[1-[(4-bromophenyl)methyl]indole-3-carbonyl]amino]benzoic acid

C23H17BrN2O3 — CID 172864246

IUPAC2-[[1-[(4-bromophenyl)methyl]indole-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1cn(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C23H17BrN2O3/c24-16-11-9-15(10-12-16)13-26-14-19(17-5-2-4-8-21(17)26)22(27)25-20-7-3-1-6-18(20)23(28)29/h1-12,14H,13H2,(H,25,27)(H,28,29)
InChIKeyZTRCITOPUZOWAM-UHFFFAOYSA-N
MW449.30 g/mol
LogP5.40
Rot. Bonds5

About 2-[[1-[(4-bromophenyl)methyl]indole-3-carbonyl]amino]benzoic acid

2-[[1-[(4-bromophenyl)methyl]indole-3-carbonyl]amino]benzoic acid (PubChem CID 172864246) has the molecular formula C23H17BrN2O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is 2-[[1-[(4-bromophenyl)methyl]indole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1-[(4-bromophenyl)methyl]indole-3-carbonyl]amino]benzoic acid
PubChem CID172864246
Molecular FormulaC23H17BrN2O3
Molecular Weight449.30 g/mol
Exact Mass448.04
IUPAC Name2-[[1-[(4-bromophenyl)methyl]indole-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1cn(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C23H17BrN2O3/c24-16-11-9-15(10-12-16)13-26-14-19(17-5-2-4-8-21(17)26)22(27)25-20-7-3-1-6-18(20)23(28)29/h1-12,14H,13H2,(H,25,27)(H,28,29)
InChIKeyZTRCITOPUZOWAM-UHFFFAOYSA-N
XLogP5.40
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.30
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-N'-(2-bromobenzoyl)indole-3-carbohydrazide
CID 26718991
1-[(4-bromophenyl)methyl]indole-3-carboxamide
CID 91690104
1-benzyl-N-(2,3-dimethylphenyl)indole-3-carboxamide
CID 24661406
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
N-(4-bromophenyl)-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 46227998
1-benzyl-N-(2-imidazol-1-ylphenyl)indole-3-carboxamide
CID 55912029
1-benzyl-N-propylindole-3-carboxamide
CID 24654500
1-benzyl-N-prop-2-ynylindole-3-carboxamide
CID 32985636
2-[(1-benzylindole-3-carbonyl)amino]propanediamide
CID 31404077
1-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(2-phenylethyl)indole-3-carboxamide
CID 174999219
1-benzyl-N-[4-(dimethylcarbamoyl)phenyl]indole-3-carboxamide
CID 25409377
2-[3-(4-bromophenyl)propanoylamino]benzoic acid
CID 141007972

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-bromophenyl)methyl]indole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[1-[(4-bromophenyl)methyl]indole-3-carbonyl]amino]benzoic acid (CID 172864246) is 2-[[1-[(4-bromophenyl)methyl]indole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[1-[(4-bromophenyl)methyl]indole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[1-[(4-bromophenyl)methyl]indole-3-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)c1cn(Cc2ccc(Br)cc2)c2ccccc12.
What is the InChIKey of 2-[[1-[(4-bromophenyl)methyl]indole-3-carbonyl]amino]benzoic acid?
The InChIKey is ZTRCITOPUZOWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O3/c24-16-11-9-15(10-12-16)13-26-14-19(17-5-2-4-8-21(17)26)22(27)25-20-7-3-1-6-18(20)23(28)29/h1-12,14H,13H2,(H,25,27)(H,28,29).
What are the key properties of 2-[[1-[(4-bromophenyl)methyl]indole-3-carbonyl]amino]benzoic acid?
2-[[1-[(4-bromophenyl)methyl]indole-3-carbonyl]amino]benzoic acid has a molecular weight of 449.30 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-bromophenyl)methyl]indole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 172864246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).