3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine

C21H32N2O3 — CID 174066587

About 3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine

3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine (PubChem CID 174066587) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine.

Molecular Properties

• Compound Name: 3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine
• PubChem CID: 174066587
• Molecular Formula: C21H32N2O3
• Molecular Weight: 360.50 g/mol
• Exact Mass: 360.24
• IUPAC Name: 3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine
• SMILES: COc1ccc(C23CCC(=NOC(C)(C)C)CC2N(C)CC3)cc1OC
• InChI: InChI=1S/C21H32N2O3/c1-20(2,3)26-22-16-9-10-21(11-12-23(4)19(21)14-16)15-7-8-17(24-5)18(13-15)25-6/h7-8,13,19H,9-12,14H2,1-6H3
• InChIKey: PHBLKGXUHQYIIV-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 43.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.50
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine?

The IUPAC name of 3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine (CID 174066587) is 3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine.

What is the SMILES notation for 3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine?

The canonical SMILES for 3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine is COc1ccc(C23CCC(=NOC(C)(C)C)CC2N(C)CC3)cc1OC.

What is the InChIKey of 3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine?

The InChIKey is PHBLKGXUHQYIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-20(2,3)26-22-16-9-10-21(11-12-23(4)19(21)14-16)15-7-8-17(24-5)18(13-15)25-6/h7-8,13,19H,9-12,14H2,1-6H3.

What are the key properties of 3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine?

3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine has a molecular weight of 360.50 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine is sourced from PubChem (CID 174066587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).