ethyl (1R)-4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methyl-1-(2-methylpropyl)indol-1-ium-2-carboxylate

C34H43N2O4+ — CID 91117226

About ethyl (1R)-4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methyl-1-(2-methylpropyl)indol-1-ium-2-carboxylate

ethyl (1R)-4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methyl-1-(2-methylpropyl)indol-1-ium-2-carboxylate (PubChem CID 91117226) has the molecular formula C34H43N2O4+ and a molecular weight of 543.73 g/mol. Its IUPAC name is ethyl (1R)-4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methyl-1-(2-methylpropyl)indol-1-ium-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R)-4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methyl-1-(2-methylpropyl)indol-1-ium-2-carboxylate
• PubChem CID: 91117226
• Molecular Formula: C34H43N2O4+
• Molecular Weight: 543.73 g/mol
• Exact Mass: 543.32
• IUPAC Name: ethyl (1R)-4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methyl-1-(2-methylpropyl)indol-1-ium-2-carboxylate
• SMILES: CCOC(=O)C1=Cc2c(OCC(O)CN3CCC(c4ccc5ccccc5c4)CC3)cccc2[N@@+]1(C)CC(C)C
• InChI: InChI=1S/C34H43N2O4/c1-5-39-34(38)32-20-30-31(36(32,4)22-24(2)3)11-8-12-33(30)40-23-29(37)21-35-17-15-26(16-18-35)28-14-13-25-9-6-7-10-27(25)19-28/h6-14,19-20,24,26,29,37H,5,15-18,21-23H2,1-4H3/q+1/t29?,36-/m1/s1
• InChIKey: AEGYGUBUHZMCNB-YVSJXSHXSA-N
• XLogP: 5.97
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.73
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methyl-1-(2-methylpropyl)indol-1-ium-2-carboxylate?

The IUPAC name of ethyl (1R)-4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methyl-1-(2-methylpropyl)indol-1-ium-2-carboxylate (CID 91117226) is ethyl (1R)-4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methyl-1-(2-methylpropyl)indol-1-ium-2-carboxylate.

What is the SMILES notation for ethyl (1R)-4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methyl-1-(2-methylpropyl)indol-1-ium-2-carboxylate?

The canonical SMILES for ethyl (1R)-4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methyl-1-(2-methylpropyl)indol-1-ium-2-carboxylate is CCOC(=O)C1=Cc2c(OCC(O)CN3CCC(c4ccc5ccccc5c4)CC3)cccc2[N@@+]1(C)CC(C)C.

What is the InChIKey of ethyl (1R)-4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methyl-1-(2-methylpropyl)indol-1-ium-2-carboxylate?

The InChIKey is AEGYGUBUHZMCNB-YVSJXSHXSA-N. The full InChI is InChI=1S/C34H43N2O4/c1-5-39-34(38)32-20-30-31(36(32,4)22-24(2)3)11-8-12-33(30)40-23-29(37)21-35-17-15-26(16-18-35)28-14-13-25-9-6-7-10-27(25)19-28/h6-14,19-20,24,26,29,37H,5,15-18,21-23H2,1-4H3/q+1/t29?,36-/m1/s1.

What are the key properties of ethyl (1R)-4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methyl-1-(2-methylpropyl)indol-1-ium-2-carboxylate?

ethyl (1R)-4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methyl-1-(2-methylpropyl)indol-1-ium-2-carboxylate has a molecular weight of 543.73 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R)-4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methyl-1-(2-methylpropyl)indol-1-ium-2-carboxylate is sourced from PubChem (CID 91117226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).