5-(3,3-dimethylbutanoylamino)-N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

C29H28F3N3O2 — CID 23573412

IUPAC5-(3,3-dimethylbutanoylamino)-N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C29H28F3N3O2/c1-28(2,3)17-26(36)33-22-13-14-24-20(15-22)16-25(27(37)34-21-10-5-4-6-11-21)35(24)18-19-9-7-8-12-23(19)29(30,31)32/h4-16H,17-18H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyFBXHNBCINHRVEJ-UHFFFAOYSA-N
MW507.56 g/mol
LogP7.34
Rot. Bonds6

About 5-(3,3-dimethylbutanoylamino)-N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

5-(3,3-dimethylbutanoylamino)-N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (PubChem CID 23573412) has the molecular formula C29H28F3N3O2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 5-(3,3-dimethylbutanoylamino)-N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-(3,3-dimethylbutanoylamino)-N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
PubChem CID23573412
Molecular FormulaC29H28F3N3O2
Molecular Weight507.56 g/mol
Exact Mass507.21
IUPAC Name5-(3,3-dimethylbutanoylamino)-N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C29H28F3N3O2/c1-28(2,3)17-26(36)33-22-13-14-24-20(15-22)16-25(27(37)34-21-10-5-4-6-11-21)35(24)18-19-9-7-8-12-23(19)29(30,31)32/h4-16H,17-18H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyFBXHNBCINHRVEJ-UHFFFAOYSA-N
XLogP7.34
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutanoylamino)-N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 5-(3,3-dimethylbutanoylamino)-N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (CID 23573412) is 5-(3,3-dimethylbutanoylamino)-N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 5-(3,3-dimethylbutanoylamino)-N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 5-(3,3-dimethylbutanoylamino)-N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1C(F)(F)F.
What is the InChIKey of 5-(3,3-dimethylbutanoylamino)-N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The InChIKey is FBXHNBCINHRVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O2/c1-28(2,3)17-26(36)33-22-13-14-24-20(15-22)16-25(27(37)34-21-10-5-4-6-11-21)35(24)18-19-9-7-8-12-23(19)29(30,31)32/h4-16H,17-18H2,1-3H3,(H,33,36)(H,34,37).
What are the key properties of 5-(3,3-dimethylbutanoylamino)-N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
5-(3,3-dimethylbutanoylamino)-N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide has a molecular weight of 507.56 g/mol, XLogP of 7.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutanoylamino)-N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 23573412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).