1-[6-bromo-5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone

C12H6BrF6NO2 — CID 130400073

IUPAC1-[6-bromo-5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone
SMILESCOc1cc2c(C(=O)C(F)(F)F)c(C(F)(F)F)[nH]c2cc1Br
InChIInChI=1S/C12H6BrF6NO2/c1-22-7-2-4-6(3-5(7)13)20-9(11(14,15)16)8(4)10(21)12(17,18)19/h2-3,20H,1H3
InChIKeyMXMFLQHYGIVRPC-UHFFFAOYSA-N
MW390.08 g/mol
LogP4.70
Rot. Bonds2

About 1-[6-bromo-5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone

1-[6-bromo-5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 130400073) has the molecular formula C12H6BrF6NO2 and a molecular weight of 390.08 g/mol. Its IUPAC name is 1-[6-bromo-5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[6-bromo-5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID130400073
Molecular FormulaC12H6BrF6NO2
Molecular Weight390.08 g/mol
Exact Mass388.95
IUPAC Name1-[6-bromo-5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone
SMILESCOc1cc2c(C(=O)C(F)(F)F)c(C(F)(F)F)[nH]c2cc1Br
InChIInChI=1S/C12H6BrF6NO2/c1-22-7-2-4-6(3-5(7)13)20-9(11(14,15)16)8(4)10(21)12(17,18)19/h2-3,20H,1H3
InChIKeyMXMFLQHYGIVRPC-UHFFFAOYSA-N
XLogP4.70
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.08
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[6-bromo-5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone 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 1-[6-bromo-5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[6-bromo-5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone (CID 130400073) is 1-[6-bromo-5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[6-bromo-5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[6-bromo-5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone is COc1cc2c(C(=O)C(F)(F)F)c(C(F)(F)F)[nH]c2cc1Br.
What is the InChIKey of 1-[6-bromo-5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is MXMFLQHYGIVRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF6NO2/c1-22-7-2-4-6(3-5(7)13)20-9(11(14,15)16)8(4)10(21)12(17,18)19/h2-3,20H,1H3.
What are the key properties of 1-[6-bromo-5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone?
1-[6-bromo-5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 390.08 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 130400073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).