methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate

C24H28N2O4 — CID 139399335

About methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate

methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate (PubChem CID 139399335) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate
• PubChem CID: 139399335
• Molecular Formula: C24H28N2O4
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.20
• IUPAC Name: methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate
• SMILES: COC(=O)CN1CCc2cc(OC)c(OC)cc2C1CCc1c[nH]c2ccccc12
• InChI: InChI=1S/C24H28N2O4/c1-28-22-12-16-10-11-26(15-24(27)30-3)21(19(16)13-23(22)29-2)9-8-17-14-25-20-7-5-4-6-18(17)20/h4-7,12-14,21,25H,8-11,15H2,1-3H3
• InChIKey: FDLHVSVLKYFGQS-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 63.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate?

The IUPAC name of methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate (CID 139399335) is methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate.

What is the SMILES notation for methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate?

The canonical SMILES for methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate is COC(=O)CN1CCc2cc(OC)c(OC)cc2C1CCc1c[nH]c2ccccc12.

What is the InChIKey of methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate?

The InChIKey is FDLHVSVLKYFGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-28-22-12-16-10-11-26(15-24(27)30-3)21(19(16)13-23(22)29-2)9-8-17-14-25-20-7-5-4-6-18(17)20/h4-7,12-14,21,25H,8-11,15H2,1-3H3.

What are the key properties of methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate?

methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate has a molecular weight of 408.50 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate is sourced from PubChem (CID 139399335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).