3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]propanenitrile

C13H11F3N2O — CID 84640649

IUPAC3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]propanenitrile
SMILESCOc1ccc2[nH]c(C(F)(F)F)c(CCC#N)c2c1
InChIInChI=1S/C13H11F3N2O/c1-19-8-4-5-11-10(7-8)9(3-2-6-17)12(18-11)13(14,15)16/h4-5,7,18H,2-3H2,1H3
InChIKeyBZNUEDSQHVOSMF-UHFFFAOYSA-N
MW268.24 g/mol
LogP3.65
Rot. Bonds3

About 3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]propanenitrile

3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]propanenitrile (PubChem CID 84640649) has the molecular formula C13H11F3N2O and a molecular weight of 268.24 g/mol. Its IUPAC name is 3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]propanenitrile
PubChem CID84640649
Molecular FormulaC13H11F3N2O
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC Name3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]propanenitrile
SMILESCOc1ccc2[nH]c(C(F)(F)F)c(CCC#N)c2c1
InChIInChI=1S/C13H11F3N2O/c1-19-8-4-5-11-10(7-8)9(3-2-6-17)12(18-11)13(14,15)16/h4-5,7,18H,2-3H2,1H3
InChIKeyBZNUEDSQHVOSMF-UHFFFAOYSA-N
XLogP3.65
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanol
CID 84637571
[6-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]methanamine
CID 83678476
5-methoxy-3-[[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)-1H-indole
CID 178091609
2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile
CID 949523
6-methoxy-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carbonyl chloride
CID 54525795
3-(6-methoxy-1H-indol-3-yl)propanenitrile
CID 82491461
3-(7-methoxyisoquinolin-1-yl)propanenitrile
CID 116995323
3-[5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]propan-1-ol
CID 84636463
N-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-2-methylpropan-2-amine
CID 65335669
2-[2-(trifluoromethyl)-1H-indol-3-yl]acetonitrile
CID 15271069
2-[5-chloro-2-(trifluoromethyl)-1H-indol-3-yl]ethanol
CID 84639252
2-ethyl-5-methoxy-1H-indole-3-carbonitrile
CID 84669470

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]propanenitrile?
The IUPAC name of 3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]propanenitrile (CID 84640649) is 3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]propanenitrile.
What is the SMILES notation for 3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]propanenitrile?
The canonical SMILES for 3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]propanenitrile is COc1ccc2[nH]c(C(F)(F)F)c(CCC#N)c2c1.
What is the InChIKey of 3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]propanenitrile?
The InChIKey is BZNUEDSQHVOSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O/c1-19-8-4-5-11-10(7-8)9(3-2-6-17)12(18-11)13(14,15)16/h4-5,7,18H,2-3H2,1H3.
What are the key properties of 3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]propanenitrile?
3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]propanenitrile has a molecular weight of 268.24 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]propanenitrile is sourced from PubChem (CID 84640649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).