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

C11H7BrF3NO2 — CID 164669415

IUPAC1-(6-bromo-5-methoxy-1H-indol-3-yl)-2,2,2-trifluoroethanone
SMILESCOc1cc2c(C(=O)C(F)(F)F)c[nH]c2cc1Br
InChIInChI=1S/C11H7BrF3NO2/c1-18-9-2-5-6(10(17)11(13,14)15)4-16-8(5)3-7(9)12/h2-4,16H,1H3
InChIKeyNMTGQSUGJWDDQX-UHFFFAOYSA-N
MW322.08 g/mol
LogP3.68
Rot. Bonds2

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

1-(6-bromo-5-methoxy-1H-indol-3-yl)-2,2,2-trifluoroethanone (PubChem CID 164669415) has the molecular formula C11H7BrF3NO2 and a molecular weight of 322.08 g/mol. Its IUPAC name is 1-(6-bromo-5-methoxy-1H-indol-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(6-bromo-5-methoxy-1H-indol-3-yl)-2,2,2-trifluoroethanone
PubChem CID164669415
Molecular FormulaC11H7BrF3NO2
Molecular Weight322.08 g/mol
Exact Mass320.96
IUPAC Name1-(6-bromo-5-methoxy-1H-indol-3-yl)-2,2,2-trifluoroethanone
SMILESCOc1cc2c(C(=O)C(F)(F)F)c[nH]c2cc1Br
InChIInChI=1S/C11H7BrF3NO2/c1-18-9-2-5-6(10(17)11(13,14)15)4-16-8(5)3-7(9)12/h2-4,16H,1H3
InChIKeyNMTGQSUGJWDDQX-UHFFFAOYSA-N
XLogP3.68
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.08
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-5-methoxy-1H-indol-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(6-bromo-5-methoxy-1H-indol-3-yl)-2,2,2-trifluoroethanone (CID 164669415) is 1-(6-bromo-5-methoxy-1H-indol-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(6-bromo-5-methoxy-1H-indol-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(6-bromo-5-methoxy-1H-indol-3-yl)-2,2,2-trifluoroethanone is COc1cc2c(C(=O)C(F)(F)F)c[nH]c2cc1Br.
What is the InChIKey of 1-(6-bromo-5-methoxy-1H-indol-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is NMTGQSUGJWDDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO2/c1-18-9-2-5-6(10(17)11(13,14)15)4-16-8(5)3-7(9)12/h2-4,16H,1H3.
What are the key properties of 1-(6-bromo-5-methoxy-1H-indol-3-yl)-2,2,2-trifluoroethanone?
1-(6-bromo-5-methoxy-1H-indol-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 322.08 g/mol, XLogP of 3.68, 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-1H-indol-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 164669415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).