1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-(3-oxaspiro[5.5]undecan-9-ylmethyl)-3,4-dihydro-1H-isoquinoline

C32H42N2O3 — CID 170742405

About 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-(3-oxaspiro[5.5]undecan-9-ylmethyl)-3,4-dihydro-1H-isoquinoline

1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-(3-oxaspiro[5.5]undecan-9-ylmethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 170742405) has the molecular formula C32H42N2O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-(3-oxaspiro[5.5]undecan-9-ylmethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-(3-oxaspiro[5.5]undecan-9-ylmethyl)-3,4-dihydro-1H-isoquinoline
• PubChem CID: 170742405
• Molecular Formula: C32H42N2O3
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.32
• IUPAC Name: 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-(3-oxaspiro[5.5]undecan-9-ylmethyl)-3,4-dihydro-1H-isoquinoline
• SMILES: COc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N(CC1CCC3(CCOCC3)CC1)CC2
• InChI: InChI=1S/C32H42N2O3/c1-35-30-19-24-11-16-34(22-23-9-12-32(13-10-23)14-17-37-18-15-32)29(27(24)20-31(30)36-2)8-7-25-21-33-28-6-4-3-5-26(25)28/h3-6,19-21,23,29,33H,7-18,22H2,1-2H3
• InChIKey: NDEAIYQHSMGAJH-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 46.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-(3-oxaspiro[5.5]undecan-9-ylmethyl)-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-(3-oxaspiro[5.5]undecan-9-ylmethyl)-3,4-dihydro-1H-isoquinoline (CID 170742405) is 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-(3-oxaspiro[5.5]undecan-9-ylmethyl)-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-(3-oxaspiro[5.5]undecan-9-ylmethyl)-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-(3-oxaspiro[5.5]undecan-9-ylmethyl)-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N(CC1CCC3(CCOCC3)CC1)CC2.

What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-(3-oxaspiro[5.5]undecan-9-ylmethyl)-3,4-dihydro-1H-isoquinoline?

The InChIKey is NDEAIYQHSMGAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O3/c1-35-30-19-24-11-16-34(22-23-9-12-32(13-10-23)14-17-37-18-15-32)29(27(24)20-31(30)36-2)8-7-25-21-33-28-6-4-3-5-26(25)28/h3-6,19-21,23,29,33H,7-18,22H2,1-2H3.

What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-(3-oxaspiro[5.5]undecan-9-ylmethyl)-3,4-dihydro-1H-isoquinoline?

1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-(3-oxaspiro[5.5]undecan-9-ylmethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 502.70 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-(3-oxaspiro[5.5]undecan-9-ylmethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 170742405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).