(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole

C17H25NO2 — CID 101424691

IUPAC(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCOc1ccc([C@@]23CCCC[C@H]2N(C)CC3)cc1OC
InChIInChI=1S/C17H25NO2/c1-18-11-10-17(9-5-4-6-16(17)18)13-7-8-14(19-2)15(12-13)20-3/h7-8,12,16H,4-6,9-11H2,1-3H3/t16-,17+/m1/s1
InChIKeyGBPVTGHCALDTNY-SJORKVTESA-N
MW275.39 g/mol
LogP3.22
Rot. Bonds3

About (3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole

(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 101424691) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID101424691
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCOc1ccc([C@@]23CCCC[C@H]2N(C)CC3)cc1OC
InChIInChI=1S/C17H25NO2/c1-18-11-10-17(9-5-4-6-16(17)18)13-7-8-14(19-2)15(12-13)20-3/h7-8,12,16H,4-6,9-11H2,1-3H3/t16-,17+/m1/s1
InChIKeyGBPVTGHCALDTNY-SJORKVTESA-N
XLogP3.22
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
3a-(3,4-dimethoxyphenyl)-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,1'-cyclobutane]
CID 171567589
(3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 177061402
(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
4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
CID 102464596
3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,2'-pyrrolidine]
CID 171567378
4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine
CID 171567516
3a-(3,4-dimethoxyphenyl)-1',1'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,3'-cyclohexane]
CID 171567616
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 (3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole (CID 101424691) is (3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for (3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole is COc1ccc([C@@]23CCCC[C@H]2N(C)CC3)cc1OC.
What is the InChIKey of (3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is GBPVTGHCALDTNY-SJORKVTESA-N. The full InChI is InChI=1S/C17H25NO2/c1-18-11-10-17(9-5-4-6-16(17)18)13-7-8-14(19-2)15(12-13)20-3/h7-8,12,16H,4-6,9-11H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of (3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 275.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 101424691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).