(3S)-3-[4-[[4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynal

C33H36N2O2 — CID 88958775

About (3S)-3-[4-[[4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynal

(3S)-3-[4-[[4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynal (PubChem CID 88958775) has the molecular formula C33H36N2O2 and a molecular weight of 492.66 g/mol. Its IUPAC name is (3S)-3-[4-[[4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynal.

Molecular Properties

• Compound Name: (3S)-3-[4-[[4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynal
• PubChem CID: 88958775
• Molecular Formula: C33H36N2O2
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.28
• IUPAC Name: (3S)-3-[4-[[4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynal
• SMILES: CC#C[C@@H](CC=O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3ccccc34)cc2)cc1
• InChI: InChI=1S/C33H36N2O2/c1-3-6-28(17-22-36)29-13-15-30(16-14-29)37-24-27-11-9-26(10-12-27)23-35-20-18-33(19-21-35)25-34(2)32-8-5-4-7-31(32)33/h4-5,7-16,22,28H,17-21,23-25H2,1-2H3/t28-/m0/s1
• InChIKey: VSHZZAYOGOBMFF-NDEPHWFRSA-N
• XLogP: 5.95
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[4-[[4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynal (CID 88958775) is (3S)-3-[4-[[4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynal.

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

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

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

The InChIKey is VSHZZAYOGOBMFF-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H36N2O2/c1-3-6-28(17-22-36)29-13-15-30(16-14-29)37-24-27-11-9-26(10-12-27)23-35-20-18-33(19-21-35)25-34(2)32-8-5-4-7-31(32)33/h4-5,7-16,22,28H,17-21,23-25H2,1-2H3/t28-/m0/s1.

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

(3S)-3-[4-[[4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynal has a molecular weight of 492.66 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[[4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynal is sourced from PubChem (CID 88958775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).