3-[[2-(4-chlorophenyl)-5'-[5-[[3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoyl]amino]-3-cyclopropyl-1H-pyrazol-2-ium-2-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide

C60H49Cl2N8O4+ — CID 123501382

About 3-[[2-(4-chlorophenyl)-5'-[5-[[3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoyl]amino]-3-cyclopropyl-1H-pyrazol-2-ium-2-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide

3-[[2-(4-chlorophenyl)-5'-[5-[[3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoyl]amino]-3-cyclopropyl-1H-pyrazol-2-ium-2-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide (PubChem CID 123501382) has the molecular formula C60H49Cl2N8O4+ and a molecular weight of 1017.01 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-5'-[5-[[3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoyl]amino]-3-cyclopropyl-1H-pyrazol-2-ium-2-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-[[2-(4-chlorophenyl)-5'-[5-[[3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoyl]amino]-3-cyclopropyl-1H-pyrazol-2-ium-2-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide
• PubChem CID: 123501382
• Molecular Formula: C60H49Cl2N8O4+
• Molecular Weight: 1017.01 g/mol
• Exact Mass: 1015.32
• IUPAC Name: 3-[[2-(4-chlorophenyl)-5'-[5-[[3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoyl]amino]-3-cyclopropyl-1H-pyrazol-2-ium-2-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide
• SMILES: O=C(Nc1cc(C2CC2)[nH]n1)c1cccc(CN2C(=O)C3(CC3c3ccc(Cl)cc3)c3cc(-[n+]4[nH]c(NC(=O)c5cccc(CN6C(=O)C7(CC7c7ccc(Cl)cc7)c7ccccc76)c5)cc4C4CC4)ccc32)c1
• InChI: InChI=1S/C60H48Cl2N8O4/c61-42-19-15-36(16-20-42)47-30-59(47)45-9-1-2-10-50(45)68(57(59)73)32-34-5-4-8-41(26-34)56(72)64-54-29-52(39-13-14-39)70(67-54)44-23-24-51-46(27-44)60(31-48(60)37-17-21-43(62)22-18-37)58(74)69(51)33-35-6-3-7-40(25-35)55(71)63-53-28-49(65-66-53)38-11-12-38/h1-10,15-29,38-39,47-48H,11-14,30-33H2,(H3,63,64,65,66,67,71,72)/p+1
• InChIKey: QOUDJOZAQCMCBV-UHFFFAOYSA-O
• XLogP: 11.52
• TPSA: 147.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.01
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-5'-[5-[[3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoyl]amino]-3-cyclopropyl-1H-pyrazol-2-ium-2-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide?

The IUPAC name of 3-[[2-(4-chlorophenyl)-5'-[5-[[3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoyl]amino]-3-cyclopropyl-1H-pyrazol-2-ium-2-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide (CID 123501382) is 3-[[2-(4-chlorophenyl)-5'-[5-[[3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoyl]amino]-3-cyclopropyl-1H-pyrazol-2-ium-2-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide.

What is the SMILES notation for 3-[[2-(4-chlorophenyl)-5'-[5-[[3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoyl]amino]-3-cyclopropyl-1H-pyrazol-2-ium-2-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide?

The canonical SMILES for 3-[[2-(4-chlorophenyl)-5'-[5-[[3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoyl]amino]-3-cyclopropyl-1H-pyrazol-2-ium-2-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide is O=C(Nc1cc(C2CC2)[nH]n1)c1cccc(CN2C(=O)C3(CC3c3ccc(Cl)cc3)c3cc(-[n+]4[nH]c(NC(=O)c5cccc(CN6C(=O)C7(CC7c7ccc(Cl)cc7)c7ccccc76)c5)cc4C4CC4)ccc32)c1.

What is the InChIKey of 3-[[2-(4-chlorophenyl)-5'-[5-[[3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoyl]amino]-3-cyclopropyl-1H-pyrazol-2-ium-2-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide?

The InChIKey is QOUDJOZAQCMCBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H48Cl2N8O4/c61-42-19-15-36(16-20-42)47-30-59(47)45-9-1-2-10-50(45)68(57(59)73)32-34-5-4-8-41(26-34)56(72)64-54-29-52(39-13-14-39)70(67-54)44-23-24-51-46(27-44)60(31-48(60)37-17-21-43(62)22-18-37)58(74)69(51)33-35-6-3-7-40(25-35)55(71)63-53-28-49(65-66-53)38-11-12-38/h1-10,15-29,38-39,47-48H,11-14,30-33H2,(H3,63,64,65,66,67,71,72)/p+1.

What are the key properties of 3-[[2-(4-chlorophenyl)-5'-[5-[[3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoyl]amino]-3-cyclopropyl-1H-pyrazol-2-ium-2-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide?

3-[[2-(4-chlorophenyl)-5'-[5-[[3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoyl]amino]-3-cyclopropyl-1H-pyrazol-2-ium-2-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide has a molecular weight of 1017.01 g/mol, XLogP of 11.52, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-chlorophenyl)-5'-[5-[[3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoyl]amino]-3-cyclopropyl-1H-pyrazol-2-ium-2-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide is sourced from PubChem (CID 123501382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).