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

C25H24F3N3O3 — CID 54581092

IUPAC5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCCC2(O)CCC2)cc2cc(C#N)ccc21
InChIInChI=1S/C25H24F3N3O3/c1-34-22-6-4-19(25(26,27)28)12-18(22)15-31-20-5-3-16(14-29)11-17(20)13-21(31)23(32)30-10-9-24(33)7-2-8-24/h3-6,11-13,33H,2,7-10,15H2,1H3,(H,30,32)
InChIKeyJZHOGDSTTRGANB-UHFFFAOYSA-N
MW471.48 g/mol
LogP4.62
Rot. Bonds7

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

5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (PubChem CID 54581092) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
PubChem CID54581092
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCCC2(O)CCC2)cc2cc(C#N)ccc21
InChIInChI=1S/C25H24F3N3O3/c1-34-22-6-4-19(25(26,27)28)12-18(22)15-31-20-5-3-16(14-29)11-17(20)13-21(31)23(32)30-10-9-24(33)7-2-8-24/h3-6,11-13,33H,2,7-10,15H2,1H3,(H,30,32)
InChIKeyJZHOGDSTTRGANB-UHFFFAOYSA-N
XLogP4.62
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.62
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-(1-hydroxycyclobutyl)ethyl]-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (CID 54581092) is 5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is COc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCCC2(O)CCC2)cc2cc(C#N)ccc21.
What is the InChIKey of 5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The InChIKey is JZHOGDSTTRGANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-34-22-6-4-19(25(26,27)28)12-18(22)15-31-20-5-3-16(14-29)11-17(20)13-21(31)23(32)30-10-9-24(33)7-2-8-24/h3-6,11-13,33H,2,7-10,15H2,1H3,(H,30,32).
What are the key properties of 5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide has a molecular weight of 471.48 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 54581092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).