1-ethyl-6-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile

C21H15F3N2O — CID 58693899

IUPAC1-ethyl-6-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile
SMILESCCn1c(C#Cc2ccc(C(F)(F)F)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C21H15F3N2O/c1-3-26-19(11-6-14-4-7-15(8-5-14)21(22,23)24)18(13-25)17-10-9-16(27-2)12-20(17)26/h4-5,7-10,12H,3H2,1-2H3
InChIKeyIIEZBHQDZSMYCC-UHFFFAOYSA-N
MW368.36 g/mol
LogP4.96
Rot. Bonds2

About 1-ethyl-6-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile

1-ethyl-6-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile (PubChem CID 58693899) has the molecular formula C21H15F3N2O and a molecular weight of 368.36 g/mol. Its IUPAC name is 1-ethyl-6-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-6-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile
PubChem CID58693899
Molecular FormulaC21H15F3N2O
Molecular Weight368.36 g/mol
Exact Mass368.11
IUPAC Name1-ethyl-6-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile
SMILESCCn1c(C#Cc2ccc(C(F)(F)F)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C21H15F3N2O/c1-3-26-19(11-6-14-4-7-15(8-5-14)21(22,23)24)18(13-25)17-10-9-16(27-2)12-20(17)26/h4-5,7-10,12H,3H2,1-2H3
InChIKeyIIEZBHQDZSMYCC-UHFFFAOYSA-N
XLogP4.96
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile?
The IUPAC name of 1-ethyl-6-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile (CID 58693899) is 1-ethyl-6-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile.
What is the SMILES notation for 1-ethyl-6-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile?
The canonical SMILES for 1-ethyl-6-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile is CCn1c(C#Cc2ccc(C(F)(F)F)cc2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 1-ethyl-6-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile?
The InChIKey is IIEZBHQDZSMYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O/c1-3-26-19(11-6-14-4-7-15(8-5-14)21(22,23)24)18(13-25)17-10-9-16(27-2)12-20(17)26/h4-5,7-10,12H,3H2,1-2H3.
What are the key properties of 1-ethyl-6-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile?
1-ethyl-6-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile has a molecular weight of 368.36 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile is sourced from PubChem (CID 58693899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).