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

C24H24F3N3O4 — CID 24890182

IUPAC5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESCOc1ccc(OC(F)(F)F)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21
InChIInChI=1S/C24H24F3N3O4/c1-23(2,14-31)13-29-22(32)20-10-16-8-15(11-28)4-6-19(16)30(20)12-17-9-18(34-24(25,26)27)5-7-21(17)33-3/h4-10,31H,12-14H2,1-3H3,(H,29,32)
InChIKeySQVLCUQMGNNYIM-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.22
Rot. Bonds8

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

5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (PubChem CID 24890182) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
PubChem CID24890182
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESCOc1ccc(OC(F)(F)F)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21
InChIInChI=1S/C24H24F3N3O4/c1-23(2,14-31)13-29-22(32)20-10-16-8-15(11-28)4-6-19(16)30(20)12-17-9-18(34-24(25,26)27)5-7-21(17)33-3/h4-10,31H,12-14H2,1-3H3,(H,29,32)
InChIKeySQVLCUQMGNNYIM-UHFFFAOYSA-N
XLogP4.22
TPSA96.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (CID 24890182) is 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is COc1ccc(OC(F)(F)F)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21.
What is the InChIKey of 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The InChIKey is SQVLCUQMGNNYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-23(2,14-31)13-29-22(32)20-10-16-8-15(11-28)4-6-19(16)30(20)12-17-9-18(34-24(25,26)27)5-7-21(17)33-3/h4-10,31H,12-14H2,1-3H3,(H,29,32).
What are the key properties of 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide has a molecular weight of 475.47 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 24890182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).