3a-(3,4-dimethoxyphenyl)-1',1'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,3'-cyclohexane]

C22H31F2NO2 — CID 171567616

IUPAC3a-(3,4-dimethoxyphenyl)-1',1'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,3'-cyclohexane]
SMILESCOc1ccc(C23CCN(C)C2CC2(CCCC(F)(F)C2)CC3)cc1OC
InChIInChI=1S/C22H31F2NO2/c1-25-12-11-21(16-5-6-17(26-2)18(13-16)27-3)10-9-20(14-19(21)25)7-4-8-22(23,24)15-20/h5-6,13,19H,4,7-12,14-15H2,1-3H3
InChIKeyDKVYGXUPVXMUTO-UHFFFAOYSA-N
MW379.49 g/mol
LogP5.03
Rot. Bonds3

About 3a-(3,4-dimethoxyphenyl)-1',1'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,3'-cyclohexane]

3a-(3,4-dimethoxyphenyl)-1',1'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,3'-cyclohexane] (PubChem CID 171567616) has the molecular formula C22H31F2NO2 and a molecular weight of 379.49 g/mol. Its IUPAC name is 3a-(3,4-dimethoxyphenyl)-1',1'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,3'-cyclohexane].

Molecular Properties

Compound Name3a-(3,4-dimethoxyphenyl)-1',1'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,3'-cyclohexane]
PubChem CID171567616
Molecular FormulaC22H31F2NO2
Molecular Weight379.49 g/mol
Exact Mass379.23
IUPAC Name3a-(3,4-dimethoxyphenyl)-1',1'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,3'-cyclohexane]
SMILESCOc1ccc(C23CCN(C)C2CC2(CCCC(F)(F)C2)CC3)cc1OC
InChIInChI=1S/C22H31F2NO2/c1-25-12-11-21(16-5-6-17(26-2)18(13-16)27-3)10-9-20(14-19(21)25)7-4-8-22(23,24)15-20/h5-6,13,19H,4,7-12,14-15H2,1-3H3
InChIKeyDKVYGXUPVXMUTO-UHFFFAOYSA-N
XLogP5.03
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3a-(3,4-dimethoxyphenyl)-3',3'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,1'-cyclopentane]
CID 171567504
3a-(3,4-dimethoxyphenyl)-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,1'-cyclobutane]
CID 171567589
3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,2'-pyrrolidine]
CID 171567378
(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'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one
CID 171567422
(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939
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-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
CID 22210568
3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine
CID 174066587
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-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'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,3'-cyclohexane]?
The IUPAC name of 3a-(3,4-dimethoxyphenyl)-1',1'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,3'-cyclohexane] (CID 171567616) is 3a-(3,4-dimethoxyphenyl)-1',1'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,3'-cyclohexane].
What is the SMILES notation for 3a-(3,4-dimethoxyphenyl)-1',1'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,3'-cyclohexane]?
The canonical SMILES for 3a-(3,4-dimethoxyphenyl)-1',1'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,3'-cyclohexane] is COc1ccc(C23CCN(C)C2CC2(CCCC(F)(F)C2)CC3)cc1OC.
What is the InChIKey of 3a-(3,4-dimethoxyphenyl)-1',1'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,3'-cyclohexane]?
The InChIKey is DKVYGXUPVXMUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2NO2/c1-25-12-11-21(16-5-6-17(26-2)18(13-16)27-3)10-9-20(14-19(21)25)7-4-8-22(23,24)15-20/h5-6,13,19H,4,7-12,14-15H2,1-3H3.
What are the key properties of 3a-(3,4-dimethoxyphenyl)-1',1'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,3'-cyclohexane]?
3a-(3,4-dimethoxyphenyl)-1',1'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,3'-cyclohexane] has a molecular weight of 379.49 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(3,4-dimethoxyphenyl)-1',1'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,3'-cyclohexane] is sourced from PubChem (CID 171567616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).