5-chloro-1'-[2-[2-(3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one

C27H28ClF3N4O2 — CID 170048626

IUPAC5-chloro-1'-[2-[2-(3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCC1CC(n2cc3cc(OCCN4CCC5(CC4)C(=O)Nc4ccc(Cl)cc45)cc(C(F)(F)F)c3n2)C1
InChIInChI=1S/C27H28ClF3N4O2/c1-16-10-19(11-16)35-15-17-12-20(14-22(24(17)33-35)27(29,30)31)37-9-8-34-6-4-26(5-7-34)21-13-18(28)2-3-23(21)32-25(26)36/h2-3,12-16,19H,4-11H2,1H3,(H,32,36)
InChIKeyIABSHRKALFELSP-UHFFFAOYSA-N
MW532.99 g/mol
LogP6.04
Rot. Bonds5

About 5-chloro-1'-[2-[2-(3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one

5-chloro-1'-[2-[2-(3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 170048626) has the molecular formula C27H28ClF3N4O2 and a molecular weight of 532.99 g/mol. Its IUPAC name is 5-chloro-1'-[2-[2-(3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name5-chloro-1'-[2-[2-(3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID170048626
Molecular FormulaC27H28ClF3N4O2
Molecular Weight532.99 g/mol
Exact Mass532.19
IUPAC Name5-chloro-1'-[2-[2-(3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCC1CC(n2cc3cc(OCCN4CCC5(CC4)C(=O)Nc4ccc(Cl)cc45)cc(C(F)(F)F)c3n2)C1
InChIInChI=1S/C27H28ClF3N4O2/c1-16-10-19(11-16)35-15-17-12-20(14-22(24(17)33-35)27(29,30)31)37-9-8-34-6-4-26(5-7-34)21-13-18(28)2-3-23(21)32-25(26)36/h2-3,12-16,19H,4-11H2,1H3,(H,32,36)
InChIKeyIABSHRKALFELSP-UHFFFAOYSA-N
XLogP6.04
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.99
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-1'-[2-[[1-(3-hydroxycyclobutyl)-2-oxo-8-(trifluoromethyl)-3,4-dihydroquinolin-6-yl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168996960
5-chloro-1'-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168996371
5-chloro-1'-[2-[3,5-difluoro-4-(1-fluoroethyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997815
5-chloro-1'-[2-[2-(3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168996612
5-chloro-1'-[2-[2-(2-hydroxyethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997807
5-chloro-1'-[2-[7-(difluoromethoxy)-1-(3-hydroxy-3-methylcyclobutyl)benzimidazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997845
5-chloro-1'-[2-[4-(3-hydroxy-3-methylcyclobutyl)-3-oxopyrido[2,3-b]pyrazin-7-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997390
5-chloro-1'-[2-[7-(difluoromethyl)-1-(3-hydroxy-3-methylcyclobutyl)benzimidazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997711
5-chloro-1'-[2-[2-(2-methylsulfonylbut-3-en-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 170064712
5-chloro-1'-[2-[3-(3-hydroxy-3-methylcyclobutyl)-2-methylimidazo[4,5-b]pyridin-6-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997067
5-chloro-1'-[2-[[5-methyl-6-(2-methylsulfinylbutan-2-yl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997530
5-chloro-1'-[2-[3-(difluoromethyl)-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997251

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-[2-[2-(3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 5-chloro-1'-[2-[2-(3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one (CID 170048626) is 5-chloro-1'-[2-[2-(3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 5-chloro-1'-[2-[2-(3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 5-chloro-1'-[2-[2-(3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one is CC1CC(n2cc3cc(OCCN4CCC5(CC4)C(=O)Nc4ccc(Cl)cc45)cc(C(F)(F)F)c3n2)C1.
What is the InChIKey of 5-chloro-1'-[2-[2-(3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is IABSHRKALFELSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4O2/c1-16-10-19(11-16)35-15-17-12-20(14-22(24(17)33-35)27(29,30)31)37-9-8-34-6-4-26(5-7-34)21-13-18(28)2-3-23(21)32-25(26)36/h2-3,12-16,19H,4-11H2,1H3,(H,32,36).
What are the key properties of 5-chloro-1'-[2-[2-(3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
5-chloro-1'-[2-[2-(3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 532.99 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1'-[2-[2-(3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 170048626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).