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

C23H22F3N3O4 — CID 54583077

IUPAC5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESCOc1ccc(OC(F)(F)F)cc1Cn1c(C(=O)NCC(C)(C)O)cc2cc(C#N)ccc21
InChIInChI=1S/C23H22F3N3O4/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(33-23(24,25)26)5-7-20(16)32-3/h4-10,31H,12-13H2,1-3H3,(H,28,30)
InChIKeyWYADDRJAVCBMLP-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.97
Rot. Bonds7

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

5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (PubChem CID 54583077) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is 5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
PubChem CID54583077
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC Name5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESCOc1ccc(OC(F)(F)F)cc1Cn1c(C(=O)NCC(C)(C)O)cc2cc(C#N)ccc21
InChIInChI=1S/C23H22F3N3O4/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(33-23(24,25)26)5-7-20(16)32-3/h4-10,31H,12-13H2,1-3H3,(H,28,30)
InChIKeyWYADDRJAVCBMLP-UHFFFAOYSA-N
XLogP3.97
TPSA96.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (CID 54583077) is 5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is COc1ccc(OC(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-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The InChIKey is WYADDRJAVCBMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/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(33-23(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-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 54583077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).