benzyl 1'-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-hydroxyiminopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate

C38H37Cl4N3O4 — CID 74953213

About benzyl 1'-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-hydroxyiminopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate

benzyl 1'-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-hydroxyiminopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate (PubChem CID 74953213) has the molecular formula C38H37Cl4N3O4 and a molecular weight of 741.54 g/mol. Its IUPAC name is benzyl 1'-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-hydroxyiminopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 1'-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-hydroxyiminopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate
• PubChem CID: 74953213
• Molecular Formula: C38H37Cl4N3O4
• Molecular Weight: 741.54 g/mol
• Exact Mass: 739.15
• IUPAC Name: benzyl 1'-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-hydroxyiminopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate
• SMILES: O=C(OCc1ccccc1)N1CC2(CCN(CCC(C(COCc3cc(Cl)cc(Cl)c3)=NO)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
• InChI: InChI=1S/C38H37Cl4N3O4/c39-29-18-27(19-30(40)21-29)22-48-24-35(43-47)31(28-10-11-33(41)34(42)20-28)12-15-44-16-13-38(14-17-44)25-45(36-9-5-4-8-32(36)38)37(46)49-23-26-6-2-1-3-7-26/h1-11,18-21,31,47H,12-17,22-25H2
• InChIKey: PMKMFNPNPHUDOT-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 74.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.54
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 1'-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-hydroxyiminopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?

The IUPAC name of benzyl 1'-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-hydroxyiminopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate (CID 74953213) is benzyl 1'-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-hydroxyiminopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate.

What is the SMILES notation for benzyl 1'-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-hydroxyiminopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?

The canonical SMILES for benzyl 1'-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-hydroxyiminopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate is O=C(OCc1ccccc1)N1CC2(CCN(CCC(C(COCc3cc(Cl)cc(Cl)c3)=NO)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21.

What is the InChIKey of benzyl 1'-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-hydroxyiminopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?

The InChIKey is PMKMFNPNPHUDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37Cl4N3O4/c39-29-18-27(19-30(40)21-29)22-48-24-35(43-47)31(28-10-11-33(41)34(42)20-28)12-15-44-16-13-38(14-17-44)25-45(36-9-5-4-8-32(36)38)37(46)49-23-26-6-2-1-3-7-26/h1-11,18-21,31,47H,12-17,22-25H2.

What are the key properties of benzyl 1'-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-hydroxyiminopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?

benzyl 1'-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-hydroxyiminopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate has a molecular weight of 741.54 g/mol, XLogP of 10.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1'-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-hydroxyiminopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate is sourced from PubChem (CID 74953213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).