3a-(3,4-dimethoxyphenyl)-1,2,3,4,5,6,7,7a-octahydroindole

C16H23NO2 — CID 85196191

IUPAC3a-(3,4-dimethoxyphenyl)-1,2,3,4,5,6,7,7a-octahydroindole
SMILESCOc1ccc(C23CCCCC2NCC3)cc1OC
InChIInChI=1S/C16H23NO2/c1-18-13-7-6-12(11-14(13)19-2)16-8-4-3-5-15(16)17-10-9-16/h6-7,11,15,17H,3-5,8-10H2,1-2H3
InChIKeySZMTUPCIFXIGLZ-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.88
Rot. Bonds3

About 3a-(3,4-dimethoxyphenyl)-1,2,3,4,5,6,7,7a-octahydroindole

3a-(3,4-dimethoxyphenyl)-1,2,3,4,5,6,7,7a-octahydroindole (PubChem CID 85196191) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 3a-(3,4-dimethoxyphenyl)-1,2,3,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name3a-(3,4-dimethoxyphenyl)-1,2,3,4,5,6,7,7a-octahydroindole
PubChem CID85196191
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name3a-(3,4-dimethoxyphenyl)-1,2,3,4,5,6,7,7a-octahydroindole
SMILESCOc1ccc(C23CCCCC2NCC3)cc1OC
InChIInChI=1S/C16H23NO2/c1-18-13-7-6-12(11-14(13)19-2)16-8-4-3-5-15(16)17-10-9-16/h6-7,11,15,17H,3-5,8-10H2,1-2H3
InChIKeySZMTUPCIFXIGLZ-UHFFFAOYSA-N
XLogP2.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-methoxyphenyl)cyclopropyl]pyrrolidine
CID 83910096
(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
methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 10781901
9a-(3,4-dimethoxyphenyl)-4,5-dimethyl-2,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-3-one
CID 171562780
4a-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-quinoline
CID 71741959
(2aS,7aS)-2a-(3,4-dimethoxyphenyl)-4,5-dimethoxyspiro[2,7a-dihydro-1H-cyclobuta[a]indene-7,1'-cyclobutane]
CID 102186393
2-(3,4-dimethoxyphenyl)-2-propan-2-ylpyrrolidine
CID 66467199
2-[1-(4-bromophenyl)cyclopropyl]pyrrolidine
CID 83913427
(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 54250759
4-(1-tert-butylcyclopropyl)-1,2-dimethoxybenzene
CID 58988277
[1-(3,4-dimethoxyphenyl)cyclopentyl]methanol
CID 13128207

Frequently Asked Questions

What is the IUPAC name of 3a-(3,4-dimethoxyphenyl)-1,2,3,4,5,6,7,7a-octahydroindole?
The IUPAC name of 3a-(3,4-dimethoxyphenyl)-1,2,3,4,5,6,7,7a-octahydroindole (CID 85196191) is 3a-(3,4-dimethoxyphenyl)-1,2,3,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 3a-(3,4-dimethoxyphenyl)-1,2,3,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 3a-(3,4-dimethoxyphenyl)-1,2,3,4,5,6,7,7a-octahydroindole is COc1ccc(C23CCCCC2NCC3)cc1OC.
What is the InChIKey of 3a-(3,4-dimethoxyphenyl)-1,2,3,4,5,6,7,7a-octahydroindole?
The InChIKey is SZMTUPCIFXIGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-18-13-7-6-12(11-14(13)19-2)16-8-4-3-5-15(16)17-10-9-16/h6-7,11,15,17H,3-5,8-10H2,1-2H3.
What are the key properties of 3a-(3,4-dimethoxyphenyl)-1,2,3,4,5,6,7,7a-octahydroindole?
3a-(3,4-dimethoxyphenyl)-1,2,3,4,5,6,7,7a-octahydroindole has a molecular weight of 261.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(3,4-dimethoxyphenyl)-1,2,3,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 85196191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).