1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile

C19H15F3N2O — CID 58694407

IUPAC1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc(OC)cc2)c(C#N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H15F3N2O/c1-3-24-17-10-13(19(20,21)22)6-9-15(17)16(11-23)18(24)12-4-7-14(25-2)8-5-12/h4-10H,3H2,1-2H3
InChIKeyWHIJTSDWZQSYKH-UHFFFAOYSA-N
MW344.34 g/mol
LogP5.23
Rot. Bonds3

About 1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile

1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile (PubChem CID 58694407) has the molecular formula C19H15F3N2O and a molecular weight of 344.34 g/mol. Its IUPAC name is 1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile
PubChem CID58694407
Molecular FormulaC19H15F3N2O
Molecular Weight344.34 g/mol
Exact Mass344.11
IUPAC Name1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc(OC)cc2)c(C#N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H15F3N2O/c1-3-24-17-10-13(19(20,21)22)6-9-15(17)16(11-23)18(24)12-4-7-14(25-2)8-5-12/h4-10H,3H2,1-2H3
InChIKeyWHIJTSDWZQSYKH-UHFFFAOYSA-N
XLogP5.23
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.34
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile?
The IUPAC name of 1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile (CID 58694407) is 1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile.
What is the SMILES notation for 1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile?
The canonical SMILES for 1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile is CCn1c(-c2ccc(OC)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile?
The InChIKey is WHIJTSDWZQSYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O/c1-3-24-17-10-13(19(20,21)22)6-9-15(17)16(11-23)18(24)12-4-7-14(25-2)8-5-12/h4-10H,3H2,1-2H3.
What are the key properties of 1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile?
1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile has a molecular weight of 344.34 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile is sourced from PubChem (CID 58694407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).