3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide

C31H32ClN3O3 — CID 67233483

About 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide

3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 67233483) has the molecular formula C31H32ClN3O3 and a molecular weight of 530.07 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 67233483
• Molecular Formula: C31H32ClN3O3
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.21
• IUPAC Name: 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: O=C(NCCCN1CCOCC1)c1cccc(CN2C(=O)C3(CC3c3ccc(Cl)cc3)c3ccccc32)c1
• InChI: InChI=1S/C31H32ClN3O3/c32-25-11-9-23(10-12-25)27-20-31(27)26-7-1-2-8-28(26)35(30(31)37)21-22-5-3-6-24(19-22)29(36)33-13-4-14-34-15-17-38-18-16-34/h1-3,5-12,19,27H,4,13-18,20-21H2,(H,33,36)
• InChIKey: QNKXVHGHVJUYTL-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.07
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 67233483) is 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide is O=C(NCCCN1CCOCC1)c1cccc(CN2C(=O)C3(CC3c3ccc(Cl)cc3)c3ccccc32)c1.

What is the InChIKey of 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is QNKXVHGHVJUYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O3/c32-25-11-9-23(10-12-25)27-20-31(27)26-7-1-2-8-28(26)35(30(31)37)21-22-5-3-6-24(19-22)29(36)33-13-4-14-34-15-17-38-18-16-34/h1-3,5-12,19,27H,4,13-18,20-21H2,(H,33,36).

What are the key properties of 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide?

3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 530.07 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 67233483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).