2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid

C31H32N2O5 — CID 57202347

About 2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid

2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid (PubChem CID 57202347) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid
• PubChem CID: 57202347
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: 2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid
• SMILES: O=C(O)C(=O)O[C@H](COc1cccc2[nH]ccc12)CN1CCC(C(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C31H32N2O5/c34-30(35)31(36)38-25(21-37-28-13-7-12-27-26(28)14-17-32-27)20-33-18-15-24(16-19-33)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-14,17,24-25,29,32H,15-16,18-21H2,(H,34,35)/t25-/m0/s1
• InChIKey: VFWTULLQMMDNAF-VWLOTQADSA-N
• XLogP: 5.09
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid?

The IUPAC name of 2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid (CID 57202347) is 2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid.

What is the SMILES notation for 2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid?

The canonical SMILES for 2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid is O=C(O)C(=O)O[C@H](COc1cccc2[nH]ccc12)CN1CCC(C(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of 2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid?

The InChIKey is VFWTULLQMMDNAF-VWLOTQADSA-N. The full InChI is InChI=1S/C31H32N2O5/c34-30(35)31(36)38-25(21-37-28-13-7-12-27-26(28)14-17-32-27)20-33-18-15-24(16-19-33)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-14,17,24-25,29,32H,15-16,18-21H2,(H,34,35)/t25-/m0/s1.

What are the key properties of 2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid?

2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid has a molecular weight of 512.61 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid is sourced from PubChem (CID 57202347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).