1-[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidine-1-carbonyl]imidazolidin-2-one

C35H33Cl2N5O3 — CID 90897641

About 1-[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidine-1-carbonyl]imidazolidin-2-one

1-[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidine-1-carbonyl]imidazolidin-2-one (PubChem CID 90897641) has the molecular formula C35H33Cl2N5O3 and a molecular weight of 642.59 g/mol. Its IUPAC name is 1-[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidine-1-carbonyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidine-1-carbonyl]imidazolidin-2-one
• PubChem CID: 90897641
• Molecular Formula: C35H33Cl2N5O3
• Molecular Weight: 642.59 g/mol
• Exact Mass: 641.20
• IUPAC Name: 1-[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidine-1-carbonyl]imidazolidin-2-one
• SMILES: C#Cc1ccc(OC2CCN(C(=O)N3CCNC3=O)CC2)c([C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)c1
• InChI: InChI=1S/C35H33Cl2N5O3/c1-2-22-6-9-31(45-26-11-15-41(16-12-26)34(44)42-17-14-39-33(42)43)27(18-22)32-35(21-40-30-20-25(37)7-8-29(30)35)28(10-13-38-32)23-4-3-5-24(36)19-23/h1,3-9,18-21,26,28,32,38H,10-17H2,(H,39,43)/t28-,32-,35-/m0/s1
• InChIKey: UQILXGHPWOWBCP-STCQLREZSA-N
• XLogP: 6.44
• TPSA: 86.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.59
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidine-1-carbonyl]imidazolidin-2-one?

The IUPAC name of 1-[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidine-1-carbonyl]imidazolidin-2-one (CID 90897641) is 1-[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidine-1-carbonyl]imidazolidin-2-one.

What is the SMILES notation for 1-[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidine-1-carbonyl]imidazolidin-2-one?

The canonical SMILES for 1-[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidine-1-carbonyl]imidazolidin-2-one is C#Cc1ccc(OC2CCN(C(=O)N3CCNC3=O)CC2)c([C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)c1.

What is the InChIKey of 1-[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidine-1-carbonyl]imidazolidin-2-one?

The InChIKey is UQILXGHPWOWBCP-STCQLREZSA-N. The full InChI is InChI=1S/C35H33Cl2N5O3/c1-2-22-6-9-31(45-26-11-15-41(16-12-26)34(44)42-17-14-39-33(42)43)27(18-22)32-35(21-40-30-20-25(37)7-8-29(30)35)28(10-13-38-32)23-4-3-5-24(36)19-23/h1,3-9,18-21,26,28,32,38H,10-17H2,(H,39,43)/t28-,32-,35-/m0/s1.

What are the key properties of 1-[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidine-1-carbonyl]imidazolidin-2-one?

1-[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidine-1-carbonyl]imidazolidin-2-one has a molecular weight of 642.59 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidine-1-carbonyl]imidazolidin-2-one is sourced from PubChem (CID 90897641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).