4-amino-3-bromo-1H-indole-6-carboxylic acid

C9H7BrN2O2 — CID 84708356

IUPAC4-amino-3-bromo-1H-indole-6-carboxylic acid
SMILESNc1cc(C(=O)O)cc2[nH]cc(Br)c12
InChIInChI=1S/C9H7BrN2O2/c10-5-3-12-7-2-4(9(13)14)1-6(11)8(5)7/h1-3,12H,11H2,(H,13,14)
InChIKeyQQRYXVQWAIKGJS-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.21
Rot. Bonds1

About 4-amino-3-bromo-1H-indole-6-carboxylic acid

4-amino-3-bromo-1H-indole-6-carboxylic acid (PubChem CID 84708356) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 4-amino-3-bromo-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-bromo-1H-indole-6-carboxylic acid
PubChem CID84708356
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name4-amino-3-bromo-1H-indole-6-carboxylic acid
SMILESNc1cc(C(=O)O)cc2[nH]cc(Br)c12
InChIInChI=1S/C9H7BrN2O2/c10-5-3-12-7-2-4(9(13)14)1-6(11)8(5)7/h1-3,12H,11H2,(H,13,14)
InChIKeyQQRYXVQWAIKGJS-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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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-1H-indole-6-carboxylic acid?
The IUPAC name of 4-amino-3-bromo-1H-indole-6-carboxylic acid (CID 84708356) is 4-amino-3-bromo-1H-indole-6-carboxylic acid.
What is the SMILES notation for 4-amino-3-bromo-1H-indole-6-carboxylic acid?
The canonical SMILES for 4-amino-3-bromo-1H-indole-6-carboxylic acid is Nc1cc(C(=O)O)cc2[nH]cc(Br)c12.
What is the InChIKey of 4-amino-3-bromo-1H-indole-6-carboxylic acid?
The InChIKey is QQRYXVQWAIKGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c10-5-3-12-7-2-4(9(13)14)1-6(11)8(5)7/h1-3,12H,11H2,(H,13,14).
What are the key properties of 4-amino-3-bromo-1H-indole-6-carboxylic acid?
4-amino-3-bromo-1H-indole-6-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 4-amino-3-bromo-1H-indole-6-carboxylic acid is sourced from PubChem (CID 84708356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).