5-amino-4-bromo-1H-indole-2-carboxylic acid

C9H7BrN2O2 — CID 82380856

IUPAC5-amino-4-bromo-1H-indole-2-carboxylic acid
SMILESNc1ccc2[nH]c(C(=O)O)cc2c1Br
InChIInChI=1S/C9H7BrN2O2/c10-8-4-3-7(9(13)14)12-6(4)2-1-5(8)11/h1-3,12H,11H2,(H,13,14)
InChIKeyURRIFYCYZWXPHM-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.21
Rot. Bonds1

About 5-amino-4-bromo-1H-indole-2-carboxylic acid

5-amino-4-bromo-1H-indole-2-carboxylic acid (PubChem CID 82380856) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 5-amino-4-bromo-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-amino-4-bromo-1H-indole-2-carboxylic acid
PubChem CID82380856
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name5-amino-4-bromo-1H-indole-2-carboxylic acid
SMILESNc1ccc2[nH]c(C(=O)O)cc2c1Br
InChIInChI=1S/C9H7BrN2O2/c10-8-4-3-7(9(13)14)12-6(4)2-1-5(8)11/h1-3,12H,11H2,(H,13,14)
InChIKeyURRIFYCYZWXPHM-UHFFFAOYSA-N
XLogP2.21
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-fluoro-1H-indole-2-carboxylic acid
CID 82401506
3,6-dihydropyrrolo[3,2-e]indole-2-carboxylic acid
CID 54427614
6-amino-5-bromo-1H-quinolin-2-one
CID 97033406
4-amino-7-fluoro-1H-indole-2-carboxylic acid
CID 82401505
5-(aminomethyl)-4-hydroxy-1H-indole-2-carboxylic acid
CID 83819988
4-methoxy-5-methyl-1H-indole-2-carboxylic acid
CID 4262975
4-ethyl-5-methyl-1H-indole-2-carboxylic acid
CID 21396319
1H-indole-2,4,6-tricarboxylic acid
CID 24729635
4-methyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 69027498
7-hydroxy-3,4-dihydropyrrolo[2,3-b]indole-2-carboxylic acid
CID 115007759
3-carbamoyl-2,6-dihydro-1H-pyrrolo[3,2-e]benzimidazole-7-carboxylic acid
CID 18550970
methyl 4-bromo-5-iodo-1H-indole-2-carboxylate
CID 147093940

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-1H-indole-2-carboxylic acid?
The IUPAC name of 5-amino-4-bromo-1H-indole-2-carboxylic acid (CID 82380856) is 5-amino-4-bromo-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-amino-4-bromo-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-amino-4-bromo-1H-indole-2-carboxylic acid is Nc1ccc2[nH]c(C(=O)O)cc2c1Br.
What is the InChIKey of 5-amino-4-bromo-1H-indole-2-carboxylic acid?
The InChIKey is URRIFYCYZWXPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c10-8-4-3-7(9(13)14)12-6(4)2-1-5(8)11/h1-3,12H,11H2,(H,13,14).
What are the key properties of 5-amino-4-bromo-1H-indole-2-carboxylic acid?
5-amino-4-bromo-1H-indole-2-carboxylic acid has a molecular weight of 255.07 g/mol, XLogP of 2.21, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-1H-indole-2-carboxylic acid is sourced from PubChem (CID 82380856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).