4,5-dichloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide

C28H26Cl4N4O — CID 118202683

About 4,5-dichloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide

4,5-dichloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide (PubChem CID 118202683) has the molecular formula C28H26Cl4N4O and a molecular weight of 576.36 g/mol. Its IUPAC name is 4,5-dichloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide.

Molecular Properties

• Compound Name: 4,5-dichloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
• PubChem CID: 118202683
• Molecular Formula: C28H26Cl4N4O
• Molecular Weight: 576.36 g/mol
• Exact Mass: 574.09
• IUPAC Name: 4,5-dichloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
• SMILES: O=C(NCc1ccnc(Cl)c1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2c1ccc(Cl)c2Cl
• InChI: InChI=1S/C28H26Cl4N4O/c29-21-5-3-19(4-6-21)2-1-13-35-14-10-28(11-15-35)18-36(23-8-7-22(30)26(32)25(23)28)27(37)34-17-20-9-12-33-24(31)16-20/h1-9,12,16H,10-11,13-15,17-18H2,(H,34,37)/b2-1+
• InChIKey: XIOKXVWDJCZEHW-OWOJBTEDSA-N
• XLogP: 7.47
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.36
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

The IUPAC name of 4,5-dichloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide (CID 118202683) is 4,5-dichloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide.

What is the SMILES notation for 4,5-dichloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

The canonical SMILES for 4,5-dichloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide is O=C(NCc1ccnc(Cl)c1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2c1ccc(Cl)c2Cl.

What is the InChIKey of 4,5-dichloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

The InChIKey is XIOKXVWDJCZEHW-OWOJBTEDSA-N. The full InChI is InChI=1S/C28H26Cl4N4O/c29-21-5-3-19(4-6-21)2-1-13-35-14-10-28(11-15-35)18-36(23-8-7-22(30)26(32)25(23)28)27(37)34-17-20-9-12-33-24(31)16-20/h1-9,12,16H,10-11,13-15,17-18H2,(H,34,37)/b2-1+.

What are the key properties of 4,5-dichloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

4,5-dichloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide has a molecular weight of 576.36 g/mol, XLogP of 7.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dichloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 118202683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).