Methyl 3-bromo-1-methylindole-6-carboxylate

Name: Methyl 3-bromo-1-methylindole-6-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₁H₁₀BrNO₂ — CID 53429640

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 3-bromo-1-methylindole-6-carboxylate

SMILESCOC(=O)c1ccc2c(Br)cn(C)c2c1

InChIInChI=1S/C11H10BrNO2/c1-13-6-9(12)8-4-3-7(5-10(8)13)11(14)15-2/h3-6H,1-2H3

InChIKeyBNUJUFJNYWGDTC-UHFFFAOYSA-N

MW268.11 g/mol

LogP2.73

Rot. Bonds1

About Methyl 3-bromo-1-methylindole-6-carboxylate

Methyl 3-bromo-1-methylindole-6-carboxylate (PubChem CID 53429640) has the molecular formula C₁₁H₁₀BrNO₂ and a molecular weight of 268.11 g/mol. Its IUPAC name is methyl 3-bromo-1-methylindole-6-carboxylate.

Molecular Properties

Compound Name	Methyl 3-bromo-1-methylindole-6-carboxylate
PubChem CID	53429640
Molecular Formula	C₁₁H₁₀BrNO₂
Molecular Weight	268.11 g/mol
Exact Mass	266.99
IUPAC Name	methyl 3-bromo-1-methylindole-6-carboxylate
SMILES	COC(=O)c1ccc2c(Br)cn(C)c2c1
InChI	InChI=1S/C11H10BrNO2/c1-13-6-9(12)8-4-3-7(5-10(8)13)11(14)15-2/h3-6H,1-2H3
InChIKey	BNUJUFJNYWGDTC-UHFFFAOYSA-N
XLogP	2.73
TPSA	31.23 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	1
Heavy Atoms	15
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.11
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Methyl 3-bromo-1-methylindole-6-carboxylate?

The IUPAC name of Methyl 3-bromo-1-methylindole-6-carboxylate (CID 53429640) is methyl 3-bromo-1-methylindole-6-carboxylate.

What is the SMILES notation for Methyl 3-bromo-1-methylindole-6-carboxylate?

The canonical SMILES for Methyl 3-bromo-1-methylindole-6-carboxylate is COC(=O)c1ccc2c(Br)cn(C)c2c1.

What is the InChIKey of Methyl 3-bromo-1-methylindole-6-carboxylate?

The InChIKey is BNUJUFJNYWGDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-13-6-9(12)8-4-3-7(5-10(8)13)11(14)15-2/h3-6H,1-2H3.

What are the key properties of Methyl 3-bromo-1-methylindole-6-carboxylate?

Methyl 3-bromo-1-methylindole-6-carboxylate has a molecular weight of 268.11 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-bromo-1-methylindole-6-carboxylate is sourced from PubChem (CID 53429640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 53429640 — identifiers, structure, computed properties (public domain)

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