(3S)-1'-(3,4-dimethoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one

C21H22N2O4 — CID 95103926

IUPAC(3S)-1'-(3,4-dimethoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
SMILESCOc1ccc(C(=O)N2CC[C@]3(C2)C(=O)N(C)c2ccccc23)cc1OC
InChIInChI=1S/C21H22N2O4/c1-22-16-7-5-4-6-15(16)21(20(22)25)10-11-23(13-21)19(24)14-8-9-17(26-2)18(12-14)27-3/h4-9,12H,10-11,13H2,1-3H3/t21-/m1/s1
InChIKeyIFVLDRJLKOCQNQ-OAQYLSRUSA-N
MW366.42 g/mol
LogP2.46
Rot. Bonds3

About (3S)-1'-(3,4-dimethoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one

(3S)-1'-(3,4-dimethoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one (PubChem CID 95103926) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (3S)-1'-(3,4-dimethoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S)-1'-(3,4-dimethoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
PubChem CID95103926
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(3S)-1'-(3,4-dimethoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
SMILESCOc1ccc(C(=O)N2CC[C@]3(C2)C(=O)N(C)c2ccccc23)cc1OC
InChIInChI=1S/C21H22N2O4/c1-22-16-7-5-4-6-15(16)21(20(22)25)10-11-23(13-21)19(24)14-8-9-17(26-2)18(12-14)27-3/h4-9,12H,10-11,13H2,1-3H3/t21-/m1/s1
InChIKeyIFVLDRJLKOCQNQ-OAQYLSRUSA-N
XLogP2.46
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-methyl-1'-(4-methylbenzoyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 95103905
(3S)-1'-(4-fluorobenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95103940
1'-[4-(3,4-dimethoxyphenyl)-4-oxobutyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
CID 70592114
(3R)-N-(2-methoxyphenyl)-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxamide
CID 95104057
(3S)-5-methoxy-1'-(2-methoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95104122
1'-(3,4-difluorobenzoyl)-5-methoxy-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 53177266
(3S)-1'-(3,5-dimethoxybenzoyl)-5-methoxy-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95104144
1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxamide
CID 57097431
(3R)-1'-(4-fluorobenzoyl)-5-methoxy-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95104137
2-[1'-(3,4-dimethylbenzoyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
CID 70723838
1'-butanoyl-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 53177130
N-ethyl-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxamide
CID 53177203

Frequently Asked Questions

What is the IUPAC name of (3S)-1'-(3,4-dimethoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (3S)-1'-(3,4-dimethoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one (CID 95103926) is (3S)-1'-(3,4-dimethoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (3S)-1'-(3,4-dimethoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (3S)-1'-(3,4-dimethoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one is COc1ccc(C(=O)N2CC[C@]3(C2)C(=O)N(C)c2ccccc23)cc1OC.
What is the InChIKey of (3S)-1'-(3,4-dimethoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one?
The InChIKey is IFVLDRJLKOCQNQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-22-16-7-5-4-6-15(16)21(20(22)25)10-11-23(13-21)19(24)14-8-9-17(26-2)18(12-14)27-3/h4-9,12H,10-11,13H2,1-3H3/t21-/m1/s1.
What are the key properties of (3S)-1'-(3,4-dimethoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one?
(3S)-1'-(3,4-dimethoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one has a molecular weight of 366.42 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-(3,4-dimethoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 95103926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).