1-[3-(1H-indol-4-yloxy)propyl]-4-(6-propoxynaphthalen-2-yl)piperidin-4-ol;oxalic acid

C31H36N2O7 — CID 67573985

About 1-[3-(1H-indol-4-yloxy)propyl]-4-(6-propoxynaphthalen-2-yl)piperidin-4-ol;oxalic acid

1-[3-(1H-indol-4-yloxy)propyl]-4-(6-propoxynaphthalen-2-yl)piperidin-4-ol;oxalic acid (PubChem CID 67573985) has the molecular formula C31H36N2O7 and a molecular weight of 548.64 g/mol. Its IUPAC name is 1-[3-(1H-indol-4-yloxy)propyl]-4-(6-propoxynaphthalen-2-yl)piperidin-4-ol;oxalic acid.

Molecular Properties

• Compound Name: 1-[3-(1H-indol-4-yloxy)propyl]-4-(6-propoxynaphthalen-2-yl)piperidin-4-ol;oxalic acid
• PubChem CID: 67573985
• Molecular Formula: C31H36N2O7
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.25
• IUPAC Name: 1-[3-(1H-indol-4-yloxy)propyl]-4-(6-propoxynaphthalen-2-yl)piperidin-4-ol;oxalic acid
• SMILES: CCCOc1ccc2cc(C3(O)CCN(CCCOc4cccc5[nH]ccc45)CC3)ccc2c1.O=C(O)C(=O)O
• InChI: InChI=1S/C29H34N2O3.C2H2O4/c1-2-18-33-25-10-8-22-20-24(9-7-23(22)21-25)29(32)12-16-31(17-13-29)15-4-19-34-28-6-3-5-27-26(28)11-14-30-27;3-1(4)2(5)6/h3,5-11,14,20-21,30,32H,2,4,12-13,15-19H2,1H3;(H,3,4)(H,5,6)
• InChIKey: OIPGXZCSGASXIG-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 132.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indol-4-yloxy)propyl]-4-(6-propoxynaphthalen-2-yl)piperidin-4-ol;oxalic acid?

The IUPAC name of 1-[3-(1H-indol-4-yloxy)propyl]-4-(6-propoxynaphthalen-2-yl)piperidin-4-ol;oxalic acid (CID 67573985) is 1-[3-(1H-indol-4-yloxy)propyl]-4-(6-propoxynaphthalen-2-yl)piperidin-4-ol;oxalic acid.

What is the SMILES notation for 1-[3-(1H-indol-4-yloxy)propyl]-4-(6-propoxynaphthalen-2-yl)piperidin-4-ol;oxalic acid?

The canonical SMILES for 1-[3-(1H-indol-4-yloxy)propyl]-4-(6-propoxynaphthalen-2-yl)piperidin-4-ol;oxalic acid is CCCOc1ccc2cc(C3(O)CCN(CCCOc4cccc5[nH]ccc45)CC3)ccc2c1.O=C(O)C(=O)O.

What is the InChIKey of 1-[3-(1H-indol-4-yloxy)propyl]-4-(6-propoxynaphthalen-2-yl)piperidin-4-ol;oxalic acid?

The InChIKey is OIPGXZCSGASXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3.C2H2O4/c1-2-18-33-25-10-8-22-20-24(9-7-23(22)21-25)29(32)12-16-31(17-13-29)15-4-19-34-28-6-3-5-27-26(28)11-14-30-27;3-1(4)2(5)6/h3,5-11,14,20-21,30,32H,2,4,12-13,15-19H2,1H3;(H,3,4)(H,5,6).

What are the key properties of 1-[3-(1H-indol-4-yloxy)propyl]-4-(6-propoxynaphthalen-2-yl)piperidin-4-ol;oxalic acid?

1-[3-(1H-indol-4-yloxy)propyl]-4-(6-propoxynaphthalen-2-yl)piperidin-4-ol;oxalic acid has a molecular weight of 548.64 g/mol, XLogP of 5.02, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1H-indol-4-yloxy)propyl]-4-(6-propoxynaphthalen-2-yl)piperidin-4-ol;oxalic acid is sourced from PubChem (CID 67573985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).