About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride (PubChem CID 118711069) has the molecular formula C31H37ClN6O3
and a molecular weight of 577.13 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride.
Molecular Properties
| Compound Name | N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride |
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| PubChem CID | 118711069 |
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| Molecular Formula | C31H37ClN6O3 |
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| Molecular Weight | 577.13 g/mol |
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| Exact Mass | 576.26 |
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| IUPAC Name | N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride |
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| SMILES | CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(C)cc34)cc2)c1C.Cl |
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| InChI | InChI=1S/C31H36N6O3.ClH/c1-5-6-29(38)26-18-32-37(22(26)3)24-10-8-23(9-11-24)33-31(40)27-19-36(28-12-7-21(2)17-25(27)28)20-30(39)35-15-13-34(4)14-16-35;/h7-12,17-19H,5-6,13-16,20H2,1-4H3,(H,33,40);1H |
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| InChIKey | DZMXUEOBHHOQQD-UHFFFAOYSA-N |
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| XLogP | 4.87 |
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| TPSA | 92.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 577.13 |
| LogP ≤ 5 | 4.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride (CID 118711069) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(C)cc34)cc2)c1C.Cl.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride?
The InChIKey is DZMXUEOBHHOQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3.ClH/c1-5-6-29(38)26-18-32-37(22(26)3)24-10-8-23(9-11-24)33-31(40)27-19-36(28-12-7-21(2)17-25(27)28)20-30(39)35-15-13-34(4)14-16-35;/h7-12,17-19H,5-6,13-16,20H2,1-4H3,(H,33,40);1H.
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride has a molecular weight of 577.13 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride is sourced from PubChem (CID 118711069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).