5-(difluoromethyl)-1'-[2-[[6-methyl-5-(2-oxobutyl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one

C25H29F2N3O3 — CID 168996404

IUPAC5-(difluoromethyl)-1'-[2-[[6-methyl-5-(2-oxobutyl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCCC(=O)Cc1cc(OCCN2CCC3(CC2)C(=O)Nc2ccc(C(F)F)cc23)cnc1C
InChIInChI=1S/C25H29F2N3O3/c1-3-19(31)12-18-13-20(15-28-16(18)2)33-11-10-30-8-6-25(7-9-30)21-14-17(23(26)27)4-5-22(21)29-24(25)32/h4-5,13-15,23H,3,6-12H2,1-2H3,(H,29,32)
InChIKeyPHHUGEGQYJOWBX-UHFFFAOYSA-N
MW457.52 g/mol
LogP4.21
Rot. Bonds8

About 5-(difluoromethyl)-1'-[2-[[6-methyl-5-(2-oxobutyl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one

5-(difluoromethyl)-1'-[2-[[6-methyl-5-(2-oxobutyl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 168996404) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is 5-(difluoromethyl)-1'-[2-[[6-methyl-5-(2-oxobutyl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name5-(difluoromethyl)-1'-[2-[[6-methyl-5-(2-oxobutyl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID168996404
Molecular FormulaC25H29F2N3O3
Molecular Weight457.52 g/mol
Exact Mass457.22
IUPAC Name5-(difluoromethyl)-1'-[2-[[6-methyl-5-(2-oxobutyl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCCC(=O)Cc1cc(OCCN2CCC3(CC2)C(=O)Nc2ccc(C(F)F)cc23)cnc1C
InChIInChI=1S/C25H29F2N3O3/c1-3-19(31)12-18-13-20(15-28-16(18)2)33-11-10-30-8-6-25(7-9-30)21-14-17(23(26)27)4-5-22(21)29-24(25)32/h4-5,13-15,23H,3,6-12H2,1-2H3,(H,29,32)
InChIKeyPHHUGEGQYJOWBX-UHFFFAOYSA-N
XLogP4.21
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1'-[2-[[6-methyl-5-(2-oxobutyl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 5-(difluoromethyl)-1'-[2-[[6-methyl-5-(2-oxobutyl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one (CID 168996404) is 5-(difluoromethyl)-1'-[2-[[6-methyl-5-(2-oxobutyl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 5-(difluoromethyl)-1'-[2-[[6-methyl-5-(2-oxobutyl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 5-(difluoromethyl)-1'-[2-[[6-methyl-5-(2-oxobutyl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one is CCC(=O)Cc1cc(OCCN2CCC3(CC2)C(=O)Nc2ccc(C(F)F)cc23)cnc1C.
What is the InChIKey of 5-(difluoromethyl)-1'-[2-[[6-methyl-5-(2-oxobutyl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is PHHUGEGQYJOWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c1-3-19(31)12-18-13-20(15-28-16(18)2)33-11-10-30-8-6-25(7-9-30)21-14-17(23(26)27)4-5-22(21)29-24(25)32/h4-5,13-15,23H,3,6-12H2,1-2H3,(H,29,32).
What are the key properties of 5-(difluoromethyl)-1'-[2-[[6-methyl-5-(2-oxobutyl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
5-(difluoromethyl)-1'-[2-[[6-methyl-5-(2-oxobutyl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 457.52 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1'-[2-[[6-methyl-5-(2-oxobutyl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 168996404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).