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

C23H22F3N3O3 — CID 54583078

IUPAC5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESCC(C)(O)CCNC(=O)c1cc2cc(C#N)ccc2n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H22F3N3O3/c1-22(2,31)8-9-28-21(30)20-12-17-10-15(13-27)6-7-19(17)29(20)14-16-4-3-5-18(11-16)32-23(24,25)26/h3-7,10-12,31H,8-9,14H2,1-2H3,(H,28,30)
InChIKeyICVQKTUVHNJULJ-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.35
Rot. Bonds7

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

5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (PubChem CID 54583078) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
PubChem CID54583078
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESCC(C)(O)CCNC(=O)c1cc2cc(C#N)ccc2n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H22F3N3O3/c1-22(2,31)8-9-28-21(30)20-12-17-10-15(13-27)6-7-19(17)29(20)14-16-4-3-5-18(11-16)32-23(24,25)26/h3-7,10-12,31H,8-9,14H2,1-2H3,(H,28,30)
InChIKeyICVQKTUVHNJULJ-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (CID 54583078) is 5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is CC(C)(O)CCNC(=O)c1cc2cc(C#N)ccc2n1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The InChIKey is ICVQKTUVHNJULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-22(2,31)8-9-28-21(30)20-12-17-10-15(13-27)6-7-19(17)29(20)14-16-4-3-5-18(11-16)32-23(24,25)26/h3-7,10-12,31H,8-9,14H2,1-2H3,(H,28,30).
What are the key properties of 5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 4.35, 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-3-methylbutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 54583078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).