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

C24H22F3N3O3 — CID 54581093

IUPAC5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESN#Cc1ccc2c(c1)cc(C(=O)NCCC1(O)CCC1)n2Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)33-19-4-1-3-17(12-19)15-30-20-6-5-16(14-28)11-18(20)13-21(30)22(31)29-10-9-23(32)7-2-8-23/h1,3-6,11-13,32H,2,7-10,15H2,(H,29,31)
InChIKeySBKUEQYCQJRTLL-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.49
Rot. Bonds7

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

5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (PubChem CID 54581093) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
PubChem CID54581093
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESN#Cc1ccc2c(c1)cc(C(=O)NCCC1(O)CCC1)n2Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)33-19-4-1-3-17(12-19)15-30-20-6-5-16(14-28)11-18(20)13-21(30)22(31)29-10-9-23(32)7-2-8-23/h1,3-6,11-13,32H,2,7-10,15H2,(H,29,31)
InChIKeySBKUEQYCQJRTLL-UHFFFAOYSA-N
XLogP4.49
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.49
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-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (CID 54581093) is 5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is N#Cc1ccc2c(c1)cc(C(=O)NCCC1(O)CCC1)n2Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The InChIKey is SBKUEQYCQJRTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c25-24(26,27)33-19-4-1-3-17(12-19)15-30-20-6-5-16(14-28)11-18(20)13-21(30)22(31)29-10-9-23(32)7-2-8-23/h1,3-6,11-13,32H,2,7-10,15H2,(H,29,31).
What are the key properties of 5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide has a molecular weight of 457.45 g/mol, XLogP of 4.49, 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-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 54581093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).