6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide

C33H34Cl2N6O — CID 25096705

About 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide

6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide (PubChem CID 25096705) has the molecular formula C33H34Cl2N6O and a molecular weight of 601.58 g/mol. Its IUPAC name is 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide
• PubChem CID: 25096705
• Molecular Formula: C33H34Cl2N6O
• Molecular Weight: 601.58 g/mol
• Exact Mass: 600.22
• IUPAC Name: 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide
• SMILES: CN1CCN(CCCNC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C33H34Cl2N6O/c1-39-16-18-40(19-17-39)15-5-14-36-33(42)31-29(27-13-12-26(35)20-28(27)38-31)32-30(24-6-3-2-4-7-24)37-22-41(32)21-23-8-10-25(34)11-9-23/h2-4,6-13,20,22,38H,5,14-19,21H2,1H3,(H,36,42)
• InChIKey: WQROPVFZMJCCCZ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 69.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.58
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide?

The IUPAC name of 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide (CID 25096705) is 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide?

The canonical SMILES for 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide is CN1CCN(CCCNC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide?

The InChIKey is WQROPVFZMJCCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N6O/c1-39-16-18-40(19-17-39)15-5-14-36-33(42)31-29(27-13-12-26(35)20-28(27)38-31)32-30(24-6-3-2-4-7-24)37-22-41(32)21-23-8-10-25(34)11-9-23/h2-4,6-13,20,22,38H,5,14-19,21H2,1H3,(H,36,42).

What are the key properties of 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide?

6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide has a molecular weight of 601.58 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 25096705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).