2-[[1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethanamine

C28H37N3O3 — CID 176889432

About 2-[[1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethanamine

2-[[1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethanamine (PubChem CID 176889432) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 2-[[1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethanamine.

Molecular Properties

• Compound Name: 2-[[1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethanamine
• PubChem CID: 176889432
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: 2-[[1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethanamine
• SMILES: COc1cc2c(cc1OCCN)CCN(CC1CCOCC1)C2CCc1c[nH]c2ccccc12
• InChI: InChI=1S/C28H37N3O3/c1-32-27-17-24-21(16-28(27)34-15-11-29)8-12-31(19-20-9-13-33-14-10-20)26(24)7-6-22-18-30-25-5-3-2-4-23(22)25/h2-5,16-18,20,26,30H,6-15,19,29H2,1H3
• InChIKey: ZRUMJZMLBJZWHE-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 72.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethanamine (CID 176889432) is 2-[[1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethanamine.

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

The canonical SMILES for 2-[[1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethanamine is COc1cc2c(cc1OCCN)CCN(CC1CCOCC1)C2CCc1c[nH]c2ccccc12.

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

The InChIKey is ZRUMJZMLBJZWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-32-27-17-24-21(16-28(27)34-15-11-29)8-12-31(19-20-9-13-33-14-10-20)26(24)7-6-22-18-30-25-5-3-2-4-23(22)25/h2-5,16-18,20,26,30H,6-15,19,29H2,1H3.

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

2-[[1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethanamine has a molecular weight of 463.62 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethanamine is sourced from PubChem (CID 176889432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).