About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-cyanophenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-cyanophenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide (PubChem CID 66576221) has the molecular formula C31H32ClN7O3
and a molecular weight of 586.10 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-cyanophenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide.
Molecular Properties
| Compound Name | N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-cyanophenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide |
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| PubChem CID | 66576221 |
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| Molecular Formula | C31H32ClN7O3 |
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| Molecular Weight | 586.10 g/mol |
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| Exact Mass | 585.23 |
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| IUPAC Name | N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-cyanophenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide |
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| SMILES | CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)c(C#N)c2)c1C |
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| InChI | InChI=1S/C31H32ClN7O3/c1-4-5-29(40)25-17-34-39(20(25)2)23-7-8-27(21(14-23)16-33)35-31(42)26-18-38(28-9-6-22(32)15-24(26)28)19-30(41)37-12-10-36(3)11-13-37/h6-9,14-15,17-18H,4-5,10-13,19H2,1-3H3,(H,35,42) |
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| InChIKey | OVHXLZLNORTROC-UHFFFAOYSA-N |
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| XLogP | 4.67 |
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| TPSA | 116.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 586.10 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-cyanophenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-cyanophenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide (CID 66576221) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-cyanophenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-cyanophenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-cyanophenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)c(C#N)c2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-cyanophenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The InChIKey is OVHXLZLNORTROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN7O3/c1-4-5-29(40)25-17-34-39(20(25)2)23-7-8-27(21(14-23)16-33)35-31(42)26-18-38(28-9-6-22(32)15-24(26)28)19-30(41)37-12-10-36(3)11-13-37/h6-9,14-15,17-18H,4-5,10-13,19H2,1-3H3,(H,35,42).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-cyanophenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-cyanophenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide has a molecular weight of 586.10 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-cyanophenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 66576221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).