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

C24H29NO4 — CID 171823893

IUPAC[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] benzoate
SMILESCOc1ccc([C@@]23CC[C@@H](OC(=O)c4ccccc4)C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C24H29NO4/c1-25-14-13-24(18-9-10-20(27-2)21(15-18)28-3)12-11-19(16-22(24)25)29-23(26)17-7-5-4-6-8-17/h4-10,15,19,22H,11-14,16H2,1-3H3/t19-,22+,24+/m1/s1
InChIKeySVBKJFJDZHTCBJ-UCFCWBNQSA-N
MW395.50 g/mol
LogP4.06
Rot. Bonds5

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

[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] benzoate (PubChem CID 171823893) has the molecular formula C24H29NO4 and a molecular weight of 395.50 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] benzoate.

Molecular Properties

Compound Name[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] benzoate
PubChem CID171823893
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] benzoate
SMILESCOc1ccc([C@@]23CC[C@@H](OC(=O)c4ccccc4)C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C24H29NO4/c1-25-14-13-24(18-9-10-20(27-2)21(15-18)28-3)12-11-19(16-22(24)25)29-23(26)17-7-5-4-6-8-17/h4-10,15,19,22H,11-14,16H2,1-3H3/t19-,22+,24+/m1/s1
InChIKeySVBKJFJDZHTCBJ-UCFCWBNQSA-N
XLogP4.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate
CID 171823907
[(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
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870
[2-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]hydrazinyl] thiohypoiodite
CID 177061512
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-phenylurea;2,2,2-trifluoroacetic acid
CID 11398329
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
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]sulfanyl]-3-(2,3-dichlorophenyl)urea
CID 87979411
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

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] benzoate?
The IUPAC name of [(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] benzoate (CID 171823893) is [(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] benzoate.
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] benzoate?
The canonical SMILES for [(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] benzoate is COc1ccc([C@@]23CC[C@@H](OC(=O)c4ccccc4)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] benzoate?
The InChIKey is SVBKJFJDZHTCBJ-UCFCWBNQSA-N. The full InChI is InChI=1S/C24H29NO4/c1-25-14-13-24(18-9-10-20(27-2)21(15-18)28-3)12-11-19(16-22(24)25)29-23(26)17-7-5-4-6-8-17/h4-10,15,19,22H,11-14,16H2,1-3H3/t19-,22+,24+/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] benzoate?
[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] benzoate has a molecular weight of 395.50 g/mol, XLogP of 4.06, 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] benzoate is sourced from PubChem (CID 171823893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).