4-methoxy-3-(2,2,2-trifluoroacetyl)-1H-indole-7-carbonitrile

C12H7F3N2O2 — CID 59067902

IUPAC4-methoxy-3-(2,2,2-trifluoroacetyl)-1H-indole-7-carbonitrile
SMILESCOc1ccc(C#N)c2[nH]cc(C(=O)C(F)(F)F)c12
InChIInChI=1S/C12H7F3N2O2/c1-19-8-3-2-6(4-16)10-9(8)7(5-17-10)11(18)12(13,14)15/h2-3,5,17H,1H3
InChIKeyIALVUOMAFFUINZ-UHFFFAOYSA-N
MW268.19 g/mol
LogP2.79
Rot. Bonds2

About 4-methoxy-3-(2,2,2-trifluoroacetyl)-1H-indole-7-carbonitrile

4-methoxy-3-(2,2,2-trifluoroacetyl)-1H-indole-7-carbonitrile (PubChem CID 59067902) has the molecular formula C12H7F3N2O2 and a molecular weight of 268.19 g/mol. Its IUPAC name is 4-methoxy-3-(2,2,2-trifluoroacetyl)-1H-indole-7-carbonitrile.

Molecular Properties

Compound Name4-methoxy-3-(2,2,2-trifluoroacetyl)-1H-indole-7-carbonitrile
PubChem CID59067902
Molecular FormulaC12H7F3N2O2
Molecular Weight268.19 g/mol
Exact Mass268.05
IUPAC Name4-methoxy-3-(2,2,2-trifluoroacetyl)-1H-indole-7-carbonitrile
SMILESCOc1ccc(C#N)c2[nH]cc(C(=O)C(F)(F)F)c12
InChIInChI=1S/C12H7F3N2O2/c1-19-8-3-2-6(4-16)10-9(8)7(5-17-10)11(18)12(13,14)15/h2-3,5,17H,1H3
InChIKeyIALVUOMAFFUINZ-UHFFFAOYSA-N
XLogP2.79
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-cyano-4-methoxy-1H-indol-3-yl)-2-oxoacetic acid
CID 59999563
4-methoxy-3-methyl-1H-indole-7-carbonitrile;propane
CID 142181995
5,8-dimethoxy-4-oxo-1H-quinoline-3-carbonitrile
CID 22466603
(4,7-dimethoxy-1H-indol-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone
CID 178155365
4-methoxy-7-nitro-1H-indole-3-carbonitrile
CID 170949782
methyl 5-cyano-8-methoxynaphthalene-1-carboxylate
CID 70552913
4-cyano-2-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171026906
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile
CID 171031260
5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile
CID 107140527
3-cyano-2-fluoro-6-methoxybenzoyl chloride
CID 171022041
(3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate
CID 102621216

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(2,2,2-trifluoroacetyl)-1H-indole-7-carbonitrile?
The IUPAC name of 4-methoxy-3-(2,2,2-trifluoroacetyl)-1H-indole-7-carbonitrile (CID 59067902) is 4-methoxy-3-(2,2,2-trifluoroacetyl)-1H-indole-7-carbonitrile.
What is the SMILES notation for 4-methoxy-3-(2,2,2-trifluoroacetyl)-1H-indole-7-carbonitrile?
The canonical SMILES for 4-methoxy-3-(2,2,2-trifluoroacetyl)-1H-indole-7-carbonitrile is COc1ccc(C#N)c2[nH]cc(C(=O)C(F)(F)F)c12.
What is the InChIKey of 4-methoxy-3-(2,2,2-trifluoroacetyl)-1H-indole-7-carbonitrile?
The InChIKey is IALVUOMAFFUINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O2/c1-19-8-3-2-6(4-16)10-9(8)7(5-17-10)11(18)12(13,14)15/h2-3,5,17H,1H3.
What are the key properties of 4-methoxy-3-(2,2,2-trifluoroacetyl)-1H-indole-7-carbonitrile?
4-methoxy-3-(2,2,2-trifluoroacetyl)-1H-indole-7-carbonitrile has a molecular weight of 268.19 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(2,2,2-trifluoroacetyl)-1H-indole-7-carbonitrile is sourced from PubChem (CID 59067902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).