5-bromo-3-methyl-1H-indole-2-carboxylic acid

C10H8BrNO2 — CID 930306

IUPAC5-bromo-3-methyl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C10H8BrNO2/c1-5-7-4-6(11)2-3-8(7)12-9(5)10(13)14/h2-4,12H,1H3,(H,13,14)
InChIKeyYUMRTSLYUVLHQK-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.94
Rot. Bonds1

About 5-bromo-3-methyl-1H-indole-2-carboxylic acid

5-bromo-3-methyl-1H-indole-2-carboxylic acid (PubChem CID 930306) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 5-bromo-3-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-methyl-1H-indole-2-carboxylic acid
PubChem CID930306
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name5-bromo-3-methyl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C10H8BrNO2/c1-5-7-4-6(11)2-3-8(7)12-9(5)10(13)14/h2-4,12H,1H3,(H,13,14)
InChIKeyYUMRTSLYUVLHQK-UHFFFAOYSA-N
XLogP2.94
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 5-bromo-3-methyl-1H-indole-2-carboxylic acid (CID 930306) is 5-bromo-3-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-3-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-bromo-3-methyl-1H-indole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-methyl-1H-indole-2-carboxylic acid?
The InChIKey is YUMRTSLYUVLHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-5-7-4-6(11)2-3-8(7)12-9(5)10(13)14/h2-4,12H,1H3,(H,13,14).
What are the key properties of 5-bromo-3-methyl-1H-indole-2-carboxylic acid?
5-bromo-3-methyl-1H-indole-2-carboxylic acid has a molecular weight of 254.08 g/mol, XLogP of 2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 930306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).