1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone

C24H28N2O4 — CID 139399488

About 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone

1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone (PubChem CID 139399488) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone
• PubChem CID: 139399488
• Molecular Formula: C24H28N2O4
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.20
• IUPAC Name: 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone
• SMILES: CCOc1cc2c(cc1OC)CCN(C(=O)COC)C2Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C24H28N2O4/c1-4-30-23-13-19-16(12-22(23)29-3)9-10-26(24(27)15-28-2)21(19)11-17-14-25-20-8-6-5-7-18(17)20/h5-8,12-14,21,25H,4,9-11,15H2,1-3H3
• InChIKey: PCVUOSZJOMGZAD-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 63.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• 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	4

Frequently Asked Questions

What is the IUPAC name of 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone?

The IUPAC name of 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone (CID 139399488) is 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone?

The canonical SMILES for 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone is CCOc1cc2c(cc1OC)CCN(C(=O)COC)C2Cc1c[nH]c2ccccc12.

What is the InChIKey of 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone?

The InChIKey is PCVUOSZJOMGZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-4-30-23-13-19-16(12-22(23)29-3)9-10-26(24(27)15-28-2)21(19)11-17-14-25-20-8-6-5-7-18(17)20/h5-8,12-14,21,25H,4,9-11,15H2,1-3H3.

What are the key properties of 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone?

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

Where does this data come from?

All data for 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone is sourced from PubChem (CID 139399488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).