methyl 3-bromo-1H-indole-6-carboxylate

C10H8BrNO2 — CID 53393248

IUPACmethyl 3-bromo-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(Br)c[nH]c2c1
InChIInChI=1S/C10H8BrNO2/c1-14-10(13)6-2-3-7-8(11)5-12-9(7)4-6/h2-5,12H,1H3
InChIKeyYSCNGZSJIYDSOC-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.72
Rot. Bonds1

About methyl 3-bromo-1H-indole-6-carboxylate

methyl 3-bromo-1H-indole-6-carboxylate (PubChem CID 53393248) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is methyl 3-bromo-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-1H-indole-6-carboxylate
PubChem CID53393248
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Namemethyl 3-bromo-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(Br)c[nH]c2c1
InChIInChI=1S/C10H8BrNO2/c1-14-10(13)6-2-3-7-8(11)5-12-9(7)4-6/h2-5,12H,1H3
InChIKeyYSCNGZSJIYDSOC-UHFFFAOYSA-N
XLogP2.72
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze methyl 3-bromo-1H-indole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-bromo-1H-indole-6-carboxylate (CID 53393248) is methyl 3-bromo-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-bromo-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-bromo-1H-indole-6-carboxylate is COC(=O)c1ccc2c(Br)c[nH]c2c1.
What is the InChIKey of methyl 3-bromo-1H-indole-6-carboxylate?
The InChIKey is YSCNGZSJIYDSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-14-10(13)6-2-3-7-8(11)5-12-9(7)4-6/h2-5,12H,1H3.
What are the key properties of methyl 3-bromo-1H-indole-6-carboxylate?
methyl 3-bromo-1H-indole-6-carboxylate has a molecular weight of 254.08 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-1H-indole-6-carboxylate is sourced from PubChem (CID 53393248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).