5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

C23H22F3N3O3 — CID 54586964

IUPAC5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCC(C)(C)O)cc2cc(C#N)ccc21
InChIInChI=1S/C23H22F3N3O3/c1-22(2,31)13-28-21(30)19-10-15-8-14(11-27)4-6-18(15)29(19)12-16-9-17(23(24,25)26)5-7-20(16)32-3/h4-10,31H,12-13H2,1-3H3,(H,28,30)
InChIKeyUWGKLEPSVNXTGY-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.09
Rot. Bonds6

About 5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (PubChem CID 54586964) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
PubChem CID54586964
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCC(C)(C)O)cc2cc(C#N)ccc21
InChIInChI=1S/C23H22F3N3O3/c1-22(2,31)13-28-21(30)19-10-15-8-14(11-27)4-6-18(15)29(19)12-16-9-17(23(24,25)26)5-7-20(16)32-3/h4-10,31H,12-13H2,1-3H3,(H,28,30)
InChIKeyUWGKLEPSVNXTGY-UHFFFAOYSA-N
XLogP4.09
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (CID 54586964) is 5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is COc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCC(C)(C)O)cc2cc(C#N)ccc21.
What is the InChIKey of 5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The InChIKey is UWGKLEPSVNXTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-22(2,31)13-28-21(30)19-10-15-8-14(11-27)4-6-18(15)29(19)12-16-9-17(23(24,25)26)5-7-20(16)32-3/h4-10,31H,12-13H2,1-3H3,(H,28,30).
What are the key properties of 5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 54586964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).