2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid

C17H13BrN2O3 — CID 22661330

IUPAC2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid
SMILESO=C(NCc1cccc2[nH]ccc12)c1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C17H13BrN2O3/c18-14-8-10(4-5-13(14)17(22)23)16(21)20-9-11-2-1-3-15-12(11)6-7-19-15/h1-8,19H,9H2,(H,20,21)(H,22,23)
InChIKeyFQZZHSWJDDOCKJ-UHFFFAOYSA-N
MW373.21 g/mol
LogP3.56
Rot. Bonds4

About 2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid

2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid (PubChem CID 22661330) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is 2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid
PubChem CID22661330
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid
SMILESO=C(NCc1cccc2[nH]ccc12)c1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C17H13BrN2O3/c18-14-8-10(4-5-13(14)17(22)23)16(21)20-9-11-2-1-3-15-12(11)6-7-19-15/h1-8,19H,9H2,(H,20,21)(H,22,23)
InChIKeyFQZZHSWJDDOCKJ-UHFFFAOYSA-N
XLogP3.56
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1H-indol-4-ylmethyl)-4-phenoxybenzamide
CID 171059896
methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate
CID 59038380
methyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate
CID 59038383
methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate
CID 74062778
2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic acid
CID 175534859
methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate
CID 22661520
N-(1H-indol-4-ylmethyl)propanamide
CID 176935116
CID 59918704
CID 59918704
(2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 68819411
4-bromo-1H-indole-6-carboxylic acid
CID 24728608
methyl 3-[(1H-indol-4-ylmethylcarbamoylamino)methyl]-4-methylbenzoate
CID 166389016
N-[(2-fluorophenyl)methyl]-1H-indole-6-carboxamide
CID 39717434

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid?
The IUPAC name of 2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid (CID 22661330) is 2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid?
The canonical SMILES for 2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid is O=C(NCc1cccc2[nH]ccc12)c1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid?
The InChIKey is FQZZHSWJDDOCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c18-14-8-10(4-5-13(14)17(22)23)16(21)20-9-11-2-1-3-15-12(11)6-7-19-15/h1-8,19H,9H2,(H,20,21)(H,22,23).
What are the key properties of 2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid?
2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid has a molecular weight of 373.21 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid is sourced from PubChem (CID 22661330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).