2-ethyl-2-[5-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]butanamide

C29H29F3N2O — CID 67802136

IUPAC2-ethyl-2-[5-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]butanamide
SMILESCCC(CC)(C(N)=O)c1cn(Cc2cccc(C(F)(F)F)c2)c2ccc(-c3cccc(C)c3)cc12
InChIInChI=1S/C29H29F3N2O/c1-4-28(5-2,27(33)35)25-18-34(17-20-9-7-11-23(15-20)29(30,31)32)26-13-12-22(16-24(25)26)21-10-6-8-19(3)14-21/h6-16,18H,4-5,17H2,1-3H3,(H2,33,35)
InChIKeyCJOHDIJGNFMKHM-UHFFFAOYSA-N
MW478.56 g/mol
LogP7.23
Rot. Bonds7

About 2-ethyl-2-[5-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]butanamide

2-ethyl-2-[5-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]butanamide (PubChem CID 67802136) has the molecular formula C29H29F3N2O and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-ethyl-2-[5-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]butanamide.

Molecular Properties

Compound Name2-ethyl-2-[5-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]butanamide
PubChem CID67802136
Molecular FormulaC29H29F3N2O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Name2-ethyl-2-[5-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]butanamide
SMILESCCC(CC)(C(N)=O)c1cn(Cc2cccc(C(F)(F)F)c2)c2ccc(-c3cccc(C)c3)cc12
InChIInChI=1S/C29H29F3N2O/c1-4-28(5-2,27(33)35)25-18-34(17-20-9-7-11-23(15-20)29(30,31)32)26-13-12-22(16-24(25)26)21-10-6-8-19(3)14-21/h6-16,18H,4-5,17H2,1-3H3,(H2,33,35)
InChIKeyCJOHDIJGNFMKHM-UHFFFAOYSA-N
XLogP7.23
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[5-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]butanamide?
The IUPAC name of 2-ethyl-2-[5-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]butanamide (CID 67802136) is 2-ethyl-2-[5-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]butanamide.
What is the SMILES notation for 2-ethyl-2-[5-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]butanamide?
The canonical SMILES for 2-ethyl-2-[5-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]butanamide is CCC(CC)(C(N)=O)c1cn(Cc2cccc(C(F)(F)F)c2)c2ccc(-c3cccc(C)c3)cc12.
What is the InChIKey of 2-ethyl-2-[5-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]butanamide?
The InChIKey is CJOHDIJGNFMKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O/c1-4-28(5-2,27(33)35)25-18-34(17-20-9-7-11-23(15-20)29(30,31)32)26-13-12-22(16-24(25)26)21-10-6-8-19(3)14-21/h6-16,18H,4-5,17H2,1-3H3,(H2,33,35).
What are the key properties of 2-ethyl-2-[5-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]butanamide?
2-ethyl-2-[5-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]butanamide has a molecular weight of 478.56 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[5-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]butanamide is sourced from PubChem (CID 67802136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).