4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]-N,N-dimethylpiperidine-1-carboxamide

C32H33Cl2IN4O2 — CID 91228793

About 4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]-N,N-dimethylpiperidine-1-carboxamide

4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 91228793) has the molecular formula C32H33Cl2IN4O2 and a molecular weight of 703.45 g/mol. Its IUPAC name is 4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]-N,N-dimethylpiperidine-1-carboxamide
• PubChem CID: 91228793
• Molecular Formula: C32H33Cl2IN4O2
• Molecular Weight: 703.45 g/mol
• Exact Mass: 702.10
• IUPAC Name: 4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]-N,N-dimethylpiperidine-1-carboxamide
• SMILES: CN(C)C(=O)N1CCC(Oc2ccc(I)cc2[C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)CC1
• InChI: InChI=1S/C32H33Cl2IN4O2/c1-38(2)31(40)39-14-11-24(12-15-39)41-29-9-7-23(35)18-25(29)30-32(19-37-28-17-22(34)6-8-27(28)32)26(10-13-36-30)20-4-3-5-21(33)16-20/h3-9,16-19,24,26,30,36H,10-15H2,1-2H3/t26-,30-,32-/m0/s1
• InChIKey: GULTZFPQMAPPOS-SWCXXNJTSA-N
• XLogP: 7.59
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.45
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]-N,N-dimethylpiperidine-1-carboxamide?

The IUPAC name of 4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]-N,N-dimethylpiperidine-1-carboxamide (CID 91228793) is 4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]-N,N-dimethylpiperidine-1-carboxamide.

What is the SMILES notation for 4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]-N,N-dimethylpiperidine-1-carboxamide?

The canonical SMILES for 4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]-N,N-dimethylpiperidine-1-carboxamide is CN(C)C(=O)N1CCC(Oc2ccc(I)cc2[C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)CC1.

What is the InChIKey of 4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]-N,N-dimethylpiperidine-1-carboxamide?

The InChIKey is GULTZFPQMAPPOS-SWCXXNJTSA-N. The full InChI is InChI=1S/C32H33Cl2IN4O2/c1-38(2)31(40)39-14-11-24(12-15-39)41-29-9-7-23(35)18-25(29)30-32(19-37-28-17-22(34)6-8-27(28)32)26(10-13-36-30)20-4-3-5-21(33)16-20/h3-9,16-19,24,26,30,36H,10-15H2,1-2H3/t26-,30-,32-/m0/s1.

What are the key properties of 4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]-N,N-dimethylpiperidine-1-carboxamide?

4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 703.45 g/mol, XLogP of 7.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 91228793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).