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 |
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| PubChem CID | 25096705 |
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| Molecular Formula | C33H34Cl2N6O |
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| Molecular Weight | 601.58 g/mol |
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| Exact Mass | 600.22 |
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| IUPAC Name | 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide |
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| SMILES | CN1CCN(CCCNC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)CC1 |
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| 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) |
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| InChIKey | WQROPVFZMJCCCZ-UHFFFAOYSA-N |
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| XLogP | 6.42 |
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| TPSA | 69.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).