ZMGTWMLSSGMVAU-UHFFFAOYSA-N

Name: ZMGTWMLSSGMVAU-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₁₀BrF₂NO₂ — CID 152674651

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

IUPACmethyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate

SMILESCOC(=O)c1ccc2[nH]c(Br)c(CC(F)F)c2c1

InChIInChI=1S/C12H10BrF2NO2/c1-18-12(17)6-2-3-9-7(4-6)8(5-10(14)15)11(13)16-9/h2-4,10,16H,5H2,1H3

InChIKeyZMGTWMLSSGMVAU-UHFFFAOYSA-N

MW318.12 g/mol

LogP3.52

Rot. Bonds3

About ZMGTWMLSSGMVAU-UHFFFAOYSA-N

ZMGTWMLSSGMVAU-UHFFFAOYSA-N (PubChem CID 152674651) has the molecular formula C₁₂H₁₀BrF₂NO₂ and a molecular weight of 318.12 g/mol. Its IUPAC name is methyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate.

Molecular Properties

Compound Name	ZMGTWMLSSGMVAU-UHFFFAOYSA-N
PubChem CID	152674651
Molecular Formula	C₁₂H₁₀BrF₂NO₂
Molecular Weight	318.12 g/mol
Exact Mass	316.99
IUPAC Name	methyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate
SMILES	COC(=O)c1ccc2[nH]c(Br)c(CC(F)F)c2c1
InChI	InChI=1S/C12H10BrF2NO2/c1-18-12(17)6-2-3-9-7(4-6)8(5-10(14)15)11(13)16-9/h2-4,10,16H,5H2,1H3
InChIKey	ZMGTWMLSSGMVAU-UHFFFAOYSA-N
XLogP	3.52
TPSA	42.09 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	3
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.12
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of ZMGTWMLSSGMVAU-UHFFFAOYSA-N?

The IUPAC name of ZMGTWMLSSGMVAU-UHFFFAOYSA-N (CID 152674651) is methyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate.

What is the SMILES notation for ZMGTWMLSSGMVAU-UHFFFAOYSA-N?

The canonical SMILES for ZMGTWMLSSGMVAU-UHFFFAOYSA-N is COC(=O)c1ccc2[nH]c(Br)c(CC(F)F)c2c1.

What is the InChIKey of ZMGTWMLSSGMVAU-UHFFFAOYSA-N?

The InChIKey is ZMGTWMLSSGMVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NO2/c1-18-12(17)6-2-3-9-7(4-6)8(5-10(14)15)11(13)16-9/h2-4,10,16H,5H2,1H3.

What are the key properties of ZMGTWMLSSGMVAU-UHFFFAOYSA-N?

ZMGTWMLSSGMVAU-UHFFFAOYSA-N has a molecular weight of 318.12 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ZMGTWMLSSGMVAU-UHFFFAOYSA-N is sourced from PubChem (CID 152674651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 152674651 — identifiers, structure, computed properties (public domain)

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