[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate

C21H31NO4 — CID 171823907

IUPAC[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate
SMILESCOc1ccc([C@@]23CC[C@@H](OC(=O)C(C)C)C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C21H31NO4/c1-14(2)20(23)26-16-8-9-21(10-11-22(3)19(21)13-16)15-6-7-17(24-4)18(12-15)25-5/h6-7,12,14,16,19H,8-11,13H2,1-5H3/t16-,19+,21+/m1/s1
InChIKeyOAYWQPAYOLOMGM-PBEJRMEISA-N
MW361.48 g/mol
LogP3.40
Rot. Bonds5

About [(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate

[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate (PubChem CID 171823907) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is [(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate
PubChem CID171823907
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate
SMILESCOc1ccc([C@@]23CC[C@@H](OC(=O)C(C)C)C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C21H31NO4/c1-14(2)20(23)26-16-8-9-21(10-11-22(3)19(21)13-16)15-6-7-17(24-4)18(12-15)25-5/h6-7,12,14,16,19H,8-11,13H2,1-5H3/t16-,19+,21+/m1/s1
InChIKeyOAYWQPAYOLOMGM-PBEJRMEISA-N
XLogP3.40
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aS,6S,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxymethyl 2-methylpropanoate
CID 171823912
[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] benzoate
CID 171823893
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870
(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
N-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-5-chloropentanamide
CID 171567453
4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine
CID 171567516
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]pyrrolidin-2-one
CID 171567595
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea
CID 11455759
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 11273517
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-dimethylphenyl)urea
CID 90956671
(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939

Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate?
The IUPAC name of [(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate (CID 171823907) is [(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate.
What is the SMILES notation for [(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate?
The canonical SMILES for [(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate is COc1ccc([C@@]23CC[C@@H](OC(=O)C(C)C)C[C@@H]2N(C)CC3)cc1OC.
What is the InChIKey of [(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate?
The InChIKey is OAYWQPAYOLOMGM-PBEJRMEISA-N. The full InChI is InChI=1S/C21H31NO4/c1-14(2)20(23)26-16-8-9-21(10-11-22(3)19(21)13-16)15-6-7-17(24-4)18(12-15)25-5/h6-7,12,14,16,19H,8-11,13H2,1-5H3/t16-,19+,21+/m1/s1.
What are the key properties of [(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate?
[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate has a molecular weight of 361.48 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate is sourced from PubChem (CID 171823907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).