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

C21H32N2O2 — CID 171567378

IUPAC3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,2'-pyrrolidine]
SMILESCOc1ccc(C23CCN(C)C2CC2(CCCN2C)CC3)cc1OC
InChIInChI=1S/C21H32N2O2/c1-22-13-11-21(16-6-7-17(24-3)18(14-16)25-4)10-9-20(15-19(21)22)8-5-12-23(20)2/h6-7,14,19H,5,8-13,15H2,1-4H3
InChIKeyGHOCDCMKNQNQLR-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.29
Rot. Bonds3

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

3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,2'-pyrrolidine] (PubChem CID 171567378) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,2'-pyrrolidine].

Molecular Properties

Compound Name3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,2'-pyrrolidine]
PubChem CID171567378
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,2'-pyrrolidine]
SMILESCOc1ccc(C23CCN(C)C2CC2(CCCN2C)CC3)cc1OC
InChIInChI=1S/C21H32N2O2/c1-22-13-11-21(16-6-7-17(24-3)18(14-16)25-4)10-9-20(15-19(21)22)8-5-12-23(20)2/h6-7,14,19H,5,8-13,15H2,1-4H3
InChIKeyGHOCDCMKNQNQLR-UHFFFAOYSA-N
XLogP3.29
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one
CID 171567422
3a-(3,4-dimethoxyphenyl)-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,1'-cyclobutane]
CID 171567589
(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)-3',3'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,1'-cyclopentane]
CID 171567504
(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
4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
CID 102464596
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870
3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine
CID 174066587
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]pyrrolidin-2-one
CID 171567595

Frequently Asked Questions

What is the IUPAC name of 3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,2'-pyrrolidine]?
The IUPAC name of 3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,2'-pyrrolidine] (CID 171567378) is 3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,2'-pyrrolidine].
What is the SMILES notation for 3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,2'-pyrrolidine]?
The canonical SMILES for 3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,2'-pyrrolidine] is COc1ccc(C23CCN(C)C2CC2(CCCN2C)CC3)cc1OC.
What is the InChIKey of 3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,2'-pyrrolidine]?
The InChIKey is GHOCDCMKNQNQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-22-13-11-21(16-6-7-17(24-3)18(14-16)25-4)10-9-20(15-19(21)22)8-5-12-23(20)2/h6-7,14,19H,5,8-13,15H2,1-4H3.
What are the key properties of 3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,2'-pyrrolidine]?
3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,2'-pyrrolidine] has a molecular weight of 344.50 g/mol, XLogP of 3.29, 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-6,2'-pyrrolidine] is sourced from PubChem (CID 171567378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).