4-amino-3-bromo-1-methylindole-6-carboxylic acid

C10H9BrN2O2 — CID 84712282

IUPAC4-amino-3-bromo-1-methylindole-6-carboxylic acid
SMILESCn1cc(Br)c2c(N)cc(C(=O)O)cc21
InChIInChI=1S/C10H9BrN2O2/c1-13-4-6(11)9-7(12)2-5(10(14)15)3-8(9)13/h2-4H,12H2,1H3,(H,14,15)
InChIKeySBNXEFQGCKHBRW-UHFFFAOYSA-N
MW269.10 g/mol
LogP2.22
Rot. Bonds1

About 4-amino-3-bromo-1-methylindole-6-carboxylic acid

4-amino-3-bromo-1-methylindole-6-carboxylic acid (PubChem CID 84712282) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is 4-amino-3-bromo-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-bromo-1-methylindole-6-carboxylic acid
PubChem CID84712282
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Name4-amino-3-bromo-1-methylindole-6-carboxylic acid
SMILESCn1cc(Br)c2c(N)cc(C(=O)O)cc21
InChIInChI=1S/C10H9BrN2O2/c1-13-4-6(11)9-7(12)2-5(10(14)15)3-8(9)13/h2-4H,12H2,1H3,(H,14,15)
InChIKeySBNXEFQGCKHBRW-UHFFFAOYSA-N
XLogP2.22
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-1-methylindole-6-carboxylic acid?
The IUPAC name of 4-amino-3-bromo-1-methylindole-6-carboxylic acid (CID 84712282) is 4-amino-3-bromo-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 4-amino-3-bromo-1-methylindole-6-carboxylic acid?
The canonical SMILES for 4-amino-3-bromo-1-methylindole-6-carboxylic acid is Cn1cc(Br)c2c(N)cc(C(=O)O)cc21.
What is the InChIKey of 4-amino-3-bromo-1-methylindole-6-carboxylic acid?
The InChIKey is SBNXEFQGCKHBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-13-4-6(11)9-7(12)2-5(10(14)15)3-8(9)13/h2-4H,12H2,1H3,(H,14,15).
What are the key properties of 4-amino-3-bromo-1-methylindole-6-carboxylic acid?
4-amino-3-bromo-1-methylindole-6-carboxylic acid has a molecular weight of 269.10 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 84712282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).