1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile

C14H13F3N2O — CID 67403809

IUPAC1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile
SMILESCc1cc2c(C(F)(F)F)c(C#N)ccc2n1CC(C)O
InChIInChI=1S/C14H13F3N2O/c1-8-5-11-12(19(8)7-9(2)20)4-3-10(6-18)13(11)14(15,16)17/h3-5,9,20H,7H2,1-2H3
InChIKeyJDGXZGPCSUYFQS-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.22
Rot. Bonds2

About 1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile

1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile (PubChem CID 67403809) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is 1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile
PubChem CID67403809
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile
SMILESCc1cc2c(C(F)(F)F)c(C#N)ccc2n1CC(C)O
InChIInChI=1S/C14H13F3N2O/c1-8-5-11-12(19(8)7-9(2)20)4-3-10(6-18)13(11)14(15,16)17/h3-5,9,20H,7H2,1-2H3
InChIKeyJDGXZGPCSUYFQS-UHFFFAOYSA-N
XLogP3.22
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 86709160
2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile
CID 86709162
4-(fluoromethyl)-1-(3-hydroxy-2-methylpropyl)-2-methylindole-5-carbonitrile
CID 70985561
N-[4-[(2R)-2-[5-cyano-2-methyl-4-(trifluoromethyl)indol-1-yl]propoxy]phenyl]acetamide
CID 67405145
2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide
CID 87386950
2-methyl-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)-3,4-dihydropyridin-6-yl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 89282421
1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620677
1-[(2R)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 126694137
2-(2-methylpropyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 86620678
(2S)-1-(2-methylindol-1-yl)propan-2-ol
CID 177480957
1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 67404521
[5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate
CID 24984620

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile?
The IUPAC name of 1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile (CID 67403809) is 1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile.
What is the SMILES notation for 1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile?
The canonical SMILES for 1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile is Cc1cc2c(C(F)(F)F)c(C#N)ccc2n1CC(C)O.
What is the InChIKey of 1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile?
The InChIKey is JDGXZGPCSUYFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-8-5-11-12(19(8)7-9(2)20)4-3-10(6-18)13(11)14(15,16)17/h3-5,9,20H,7H2,1-2H3.
What are the key properties of 1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile?
1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile has a molecular weight of 282.27 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile is sourced from PubChem (CID 67403809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).