3-[4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C38H38N2O3 — CID 58230602

About 3-[4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

3-[4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 58230602) has the molecular formula C38H38N2O3 and a molecular weight of 570.73 g/mol. Its IUPAC name is 3-[4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: 3-[4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
• PubChem CID: 58230602
• Molecular Formula: C38H38N2O3
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.29
• IUPAC Name: 3-[4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
• SMILES: CC#CC(CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(c3ccccc3)c3ccccc34)cc2)cc1
• InChI: InChI=1S/C38H38N2O3/c1-2-8-32(25-37(41)42)31-17-19-34(20-18-31)43-27-30-15-13-29(14-16-30)26-39-23-21-38(22-24-39)28-40(33-9-4-3-5-10-33)36-12-7-6-11-35(36)38/h3-7,9-20,32H,21-28H2,1H3,(H,41,42)
• InChIKey: YPPVVNXEJUDPRL-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The IUPAC name of 3-[4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 58230602) is 3-[4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

What is the SMILES notation for 3-[4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The canonical SMILES for 3-[4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(c3ccccc3)c3ccccc34)cc2)cc1.

What is the InChIKey of 3-[4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The InChIKey is YPPVVNXEJUDPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O3/c1-2-8-32(25-37(41)42)31-17-19-34(20-18-31)43-27-30-15-13-29(14-16-30)26-39-23-21-38(22-24-39)28-40(33-9-4-3-5-10-33)36-12-7-6-11-35(36)38/h3-7,9-20,32H,21-28H2,1H3,(H,41,42).

What are the key properties of 3-[4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

3-[4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 570.73 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 58230602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).