5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide

C23H22F3N3O3 — CID 59205451

IUPAC5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESCC(C)(CO)CNC(=O)c1cc2cc(C#N)ccc2n1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C23H22F3N3O3/c1-22(2,14-30)13-28-21(31)19-10-17-9-15(11-27)7-8-18(17)29(19)12-16-5-3-4-6-20(16)32-23(24,25)26/h3-10,30H,12-14H2,1-2H3,(H,28,31)
InChIKeyJEDJCDCOCGEYCY-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.21
Rot. Bonds7

About 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide

5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (PubChem CID 59205451) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
PubChem CID59205451
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESCC(C)(CO)CNC(=O)c1cc2cc(C#N)ccc2n1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C23H22F3N3O3/c1-22(2,14-30)13-28-21(31)19-10-17-9-15(11-27)7-8-18(17)29(19)12-16-5-3-4-6-20(16)32-23(24,25)26/h3-10,30H,12-14H2,1-2H3,(H,28,31)
InChIKeyJEDJCDCOCGEYCY-UHFFFAOYSA-N
XLogP4.21
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide
CID 24890180
5-cyano-N-(3-methoxypropyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
CID 59205431
5-amino-1-[(2,5-dichlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
CID 89319669
5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
CID 89319553
2-(phenoxymethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid
CID 69106670
9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile
CID 143383356
tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 68755510
2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile
CID 104587087
1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid
CID 68551744
[4-[[[5-chloro-1-[(3-cyanophenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 11734499
2-bromo-2-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 114327416
5-cyano-1-[(3,5-dimethoxyphenyl)methyl]-N-[(2-hydroxycyclohexyl)methyl]indole-2-carboxamide
CID 72530834

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (CID 59205451) is 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is CC(C)(CO)CNC(=O)c1cc2cc(C#N)ccc2n1Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The InChIKey is JEDJCDCOCGEYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-22(2,14-30)13-28-21(31)19-10-17-9-15(11-27)7-8-18(17)29(19)12-16-5-3-4-6-20(16)32-23(24,25)26/h3-10,30H,12-14H2,1-2H3,(H,28,31).
What are the key properties of 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 59205451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).