1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide

C25H20ClF3N2O — CID 166984640

IUPAC1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide
SMILESO=C(NCCc1cccc(C(F)(F)F)c1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C25H20ClF3N2O/c26-20-10-8-18(9-11-20)15-31-16-22(21-6-1-2-7-23(21)31)24(32)30-13-12-17-4-3-5-19(14-17)25(27,28)29/h1-11,14,16H,12-13,15H2,(H,30,32)
InChIKeyYDKLSLYPYRKBRR-UHFFFAOYSA-N
MW456.90 g/mol
LogP6.33
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide

1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide (PubChem CID 166984640) has the molecular formula C25H20ClF3N2O and a molecular weight of 456.90 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide
PubChem CID166984640
Molecular FormulaC25H20ClF3N2O
Molecular Weight456.90 g/mol
Exact Mass456.12
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide
SMILESO=C(NCCc1cccc(C(F)(F)F)c1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C25H20ClF3N2O/c26-20-10-8-18(9-11-20)15-31-16-22(21-6-1-2-7-23(21)31)24(32)30-13-12-17-4-3-5-19(14-17)25(27,28)29/h1-11,14,16H,12-13,15H2,(H,30,32)
InChIKeyYDKLSLYPYRKBRR-UHFFFAOYSA-N
XLogP6.33
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.90
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide (CID 166984640) is 1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide is O=C(NCCc1cccc(C(F)(F)F)c1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide?
The InChIKey is YDKLSLYPYRKBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O/c26-20-10-8-18(9-11-20)15-31-16-22(21-6-1-2-7-23(21)31)24(32)30-13-12-17-4-3-5-19(14-17)25(27,28)29/h1-11,14,16H,12-13,15H2,(H,30,32).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide has a molecular weight of 456.90 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide is sourced from PubChem (CID 166984640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).