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

C23H22F3N3O3 — CID 24890183

IUPAC5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESCC(C)(CO)CNC(=O)c1cc2cc(C#N)ccc2n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H22F3N3O3/c1-22(2,14-30)13-28-21(31)20-10-17-8-15(11-27)6-7-19(17)29(20)12-16-4-3-5-18(9-16)32-23(24,25)26/h3-10,30H,12-14H2,1-2H3,(H,28,31)
InChIKeyYSVLXDHZTYHVCF-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.21
Rot. Bonds7

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

5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (PubChem CID 24890183) 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-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
PubChem CID24890183
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESCC(C)(CO)CNC(=O)c1cc2cc(C#N)ccc2n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H22F3N3O3/c1-22(2,14-30)13-28-21(31)20-10-17-8-15(11-27)6-7-19(17)29(20)12-16-4-3-5-18(9-16)32-23(24,25)26/h3-10,30H,12-14H2,1-2H3,(H,28,31)
InChIKeyYSVLXDHZTYHVCF-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (CID 24890183) is 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is CC(C)(CO)CNC(=O)c1cc2cc(C#N)ccc2n1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The InChIKey is YSVLXDHZTYHVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-22(2,14-30)13-28-21(31)20-10-17-8-15(11-27)6-7-19(17)29(20)12-16-4-3-5-18(9-16)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-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[3-(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-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 24890183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).