4-(3H-inden-1-yl)butanoic acid;1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C36H40N2O5 — CID 161124345

About 4-(3H-inden-1-yl)butanoic acid;1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

4-(3H-inden-1-yl)butanoic acid;1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 161124345) has the molecular formula C36H40N2O5 and a molecular weight of 580.73 g/mol. Its IUPAC name is 4-(3H-inden-1-yl)butanoic acid;1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

• Compound Name: 4-(3H-inden-1-yl)butanoic acid;1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
• PubChem CID: 161124345
• Molecular Formula: C36H40N2O5
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.29
• IUPAC Name: 4-(3H-inden-1-yl)butanoic acid;1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
• SMILES: COc1cc2c(cc1OC)C(CCCc1c[nH]c3ccccc13)N(C=O)CC2.O=C(O)CCCC1=CCc2ccccc21
• InChI: InChI=1S/C23H26N2O3.C13H14O2/c1-27-22-12-16-10-11-25(15-26)21(19(16)13-23(22)28-2)9-5-6-17-14-24-20-8-4-3-7-18(17)20;14-13(15)7-3-5-11-9-8-10-4-1-2-6-12(10)11/h3-4,7-8,12-15,21,24H,5-6,9-11H2,1-2H3;1-2,4,6,9H,3,5,7-8H2,(H,14,15)
• InChIKey: ULJAOLQRQVBCGI-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3H-inden-1-yl)butanoic acid;1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?

The IUPAC name of 4-(3H-inden-1-yl)butanoic acid;1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 161124345) is 4-(3H-inden-1-yl)butanoic acid;1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

What is the SMILES notation for 4-(3H-inden-1-yl)butanoic acid;1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?

The canonical SMILES for 4-(3H-inden-1-yl)butanoic acid;1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is COc1cc2c(cc1OC)C(CCCc1c[nH]c3ccccc13)N(C=O)CC2.O=C(O)CCCC1=CCc2ccccc21.

What is the InChIKey of 4-(3H-inden-1-yl)butanoic acid;1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?

The InChIKey is ULJAOLQRQVBCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3.C13H14O2/c1-27-22-12-16-10-11-25(15-26)21(19(16)13-23(22)28-2)9-5-6-17-14-24-20-8-4-3-7-18(17)20;14-13(15)7-3-5-11-9-8-10-4-1-2-6-12(10)11/h3-4,7-8,12-15,21,24H,5-6,9-11H2,1-2H3;1-2,4,6,9H,3,5,7-8H2,(H,14,15).

What are the key properties of 4-(3H-inden-1-yl)butanoic acid;1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?

4-(3H-inden-1-yl)butanoic acid;1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 580.73 g/mol, XLogP of 7.14, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3H-inden-1-yl)butanoic acid;1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 161124345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).