iodo (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate

C33H32INO3 — CID 155257398

About iodo (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate

iodo (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate (PubChem CID 155257398) has the molecular formula C33H32INO3 and a molecular weight of 617.53 g/mol. Its IUPAC name is iodo (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

• Compound Name: iodo (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate
• PubChem CID: 155257398
• Molecular Formula: C33H32INO3
• Molecular Weight: 617.53 g/mol
• Exact Mass: 617.14
• IUPAC Name: iodo (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate
• SMILES: CC#C[C@@H](CC(=O)OI)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1
• InChI: InChI=1S/C33H32INO3/c1-2-5-29(22-32(36)38-34)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-35-20-18-33(19-21-35)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3/t29-/m0/s1
• InChIKey: MWIDTCKQEHXTCW-LJAQVGFWSA-N
• XLogP: 7.22
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.53
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iodo (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate?

The IUPAC name of iodo (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate (CID 155257398) is iodo (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate.

What is the SMILES notation for iodo (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate?

The canonical SMILES for iodo (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate is CC#C[C@@H](CC(=O)OI)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1.

What is the InChIKey of iodo (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate?

The InChIKey is MWIDTCKQEHXTCW-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H32INO3/c1-2-5-29(22-32(36)38-34)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-35-20-18-33(19-21-35)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3/t29-/m0/s1.

What are the key properties of iodo (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate?

iodo (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 617.53 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iodo (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 155257398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).