1'-[4-(3,4-dimethoxyphenyl)-4-oxobutyl]-1-methylspiro[indole-3,4'-piperidine]-2-one

C25H30N2O4 — CID 70592114

IUPAC1'-[4-(3,4-dimethoxyphenyl)-4-oxobutyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
SMILESCOc1ccc(C(=O)CCCN2CCC3(CC2)C(=O)N(C)c2ccccc23)cc1OC
InChIInChI=1S/C25H30N2O4/c1-26-20-8-5-4-7-19(20)25(24(26)29)12-15-27(16-13-25)14-6-9-21(28)18-10-11-22(30-2)23(17-18)31-3/h4-5,7-8,10-11,17H,6,9,12-16H2,1-3H3
InChIKeyWRYNJNWNWQRINI-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.68
Rot. Bonds7

About 1'-[4-(3,4-dimethoxyphenyl)-4-oxobutyl]-1-methylspiro[indole-3,4'-piperidine]-2-one

1'-[4-(3,4-dimethoxyphenyl)-4-oxobutyl]-1-methylspiro[indole-3,4'-piperidine]-2-one (PubChem CID 70592114) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1'-[4-(3,4-dimethoxyphenyl)-4-oxobutyl]-1-methylspiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-[4-(3,4-dimethoxyphenyl)-4-oxobutyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
PubChem CID70592114
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name1'-[4-(3,4-dimethoxyphenyl)-4-oxobutyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
SMILESCOc1ccc(C(=O)CCCN2CCC3(CC2)C(=O)N(C)c2ccccc23)cc1OC
InChIInChI=1S/C25H30N2O4/c1-26-20-8-5-4-7-19(20)25(24(26)29)12-15-27(16-13-25)14-6-9-21(28)18-10-11-22(30-2)23(17-18)31-3/h4-5,7-8,10-11,17H,6,9,12-16H2,1-3H3
InChIKeyWRYNJNWNWQRINI-UHFFFAOYSA-N
XLogP3.68
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1'-(3,4-dimethoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95103926
1'-(3-methoxypropanoyl)-1-methylspiro[indole-3,4'-piperidine]-2-one
CID 91914352
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
4-(4-amino-3-chloropiperidin-1-yl)-1-(3,4-dimethoxyphenyl)butan-1-one
CID 173330854
1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 14317864
1-methyl-1'-[3-(4-methylpyrazol-1-yl)propyl]spiro[indole-3,4'-piperidine]-2-one
CID 56902357
CID 59909654
CID 59909654
(3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7281128
2-[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]acetamide
CID 95709226
1-(3,4-dimethoxyphenyl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 745591
1-methyl-1'-(pyrrolidine-1-carbonyl)spiro[indole-3,4'-piperidine]-2-one
CID 97452604
3-methyl-8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 18931144

Frequently Asked Questions

What is the IUPAC name of 1'-[4-(3,4-dimethoxyphenyl)-4-oxobutyl]-1-methylspiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-[4-(3,4-dimethoxyphenyl)-4-oxobutyl]-1-methylspiro[indole-3,4'-piperidine]-2-one (CID 70592114) is 1'-[4-(3,4-dimethoxyphenyl)-4-oxobutyl]-1-methylspiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-[4-(3,4-dimethoxyphenyl)-4-oxobutyl]-1-methylspiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-[4-(3,4-dimethoxyphenyl)-4-oxobutyl]-1-methylspiro[indole-3,4'-piperidine]-2-one is COc1ccc(C(=O)CCCN2CCC3(CC2)C(=O)N(C)c2ccccc23)cc1OC.
What is the InChIKey of 1'-[4-(3,4-dimethoxyphenyl)-4-oxobutyl]-1-methylspiro[indole-3,4'-piperidine]-2-one?
The InChIKey is WRYNJNWNWQRINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-26-20-8-5-4-7-19(20)25(24(26)29)12-15-27(16-13-25)14-6-9-21(28)18-10-11-22(30-2)23(17-18)31-3/h4-5,7-8,10-11,17H,6,9,12-16H2,1-3H3.
What are the key properties of 1'-[4-(3,4-dimethoxyphenyl)-4-oxobutyl]-1-methylspiro[indole-3,4'-piperidine]-2-one?
1'-[4-(3,4-dimethoxyphenyl)-4-oxobutyl]-1-methylspiro[indole-3,4'-piperidine]-2-one has a molecular weight of 422.53 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(3,4-dimethoxyphenyl)-4-oxobutyl]-1-methylspiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 70592114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).