3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one

C20H28N2O3 — CID 171567422

IUPAC3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one
SMILESCOc1ccc(C23CCN(C)C2CC2(CC3)CC(=O)N2C)cc1OC
InChIInChI=1S/C20H28N2O3/c1-21-10-9-20(14-5-6-15(24-3)16(11-14)25-4)8-7-19(12-17(20)21)13-18(23)22(19)2/h5-6,11,17H,7-10,12-13H2,1-4H3
InChIKeyXZWREMBESCHNDP-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.43
Rot. Bonds3

About 3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one

3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one (PubChem CID 171567422) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one.

Molecular Properties

Compound Name3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one
PubChem CID171567422
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one
SMILESCOc1ccc(C23CCN(C)C2CC2(CC3)CC(=O)N2C)cc1OC
InChIInChI=1S/C20H28N2O3/c1-21-10-9-20(14-5-6-15(24-3)16(11-14)25-4)8-7-19(12-17(20)21)13-18(23)22(19)2/h5-6,11,17H,7-10,12-13H2,1-4H3
InChIKeyXZWREMBESCHNDP-UHFFFAOYSA-N
XLogP2.43
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one with MolForge

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Related Compounds

3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,2'-pyrrolidine]
CID 171567378
3a-(3,4-dimethoxyphenyl)-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,1'-cyclobutane]
CID 171567589
(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939
3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
CID 22210568
3a-(3,4-dimethoxyphenyl)-3',3'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,1'-cyclopentane]
CID 171567504
(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
3a-(3,4-dimethoxyphenyl)-1',1'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,3'-cyclohexane]
CID 171567616
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870
4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
CID 102464596
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]pyrrolidin-2-one
CID 171567595
3a-(3,4-dimethoxyphenyl)-1-methyl-5-(2-methylpropyl)-2,3,4,5,7,7a-hexahydroindol-6-one
CID 171567568

Frequently Asked Questions

What is the IUPAC name of 3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one?
The IUPAC name of 3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one (CID 171567422) is 3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one.
What is the SMILES notation for 3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one?
The canonical SMILES for 3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one is COc1ccc(C23CCN(C)C2CC2(CC3)CC(=O)N2C)cc1OC.
What is the InChIKey of 3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one?
The InChIKey is XZWREMBESCHNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-21-10-9-20(14-5-6-15(24-3)16(11-14)25-4)8-7-19(12-17(20)21)13-18(23)22(19)2/h5-6,11,17H,7-10,12-13H2,1-4H3.
What are the key properties of 3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one?
3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one has a molecular weight of 344.45 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one is sourced from PubChem (CID 171567422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).