About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-carbamoylphenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-carbamoylphenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide (PubChem CID 118711249) has the molecular formula C31H34ClN7O4
and a molecular weight of 604.11 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-carbamoylphenyl]-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-carbamoylphenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide |
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| PubChem CID | 118711249 |
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| Molecular Formula | C31H34ClN7O4 |
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| Molecular Weight | 604.11 g/mol |
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| Exact Mass | 603.24 |
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| IUPAC Name | N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-carbamoylphenyl]-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)=O)c2)c1C |
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| InChI | InChI=1S/C31H34ClN7O4/c1-4-5-28(40)24-16-34-39(19(24)2)21-7-8-26(23(15-21)30(33)42)35-31(43)25-17-38(27-9-6-20(32)14-22(25)27)18-29(41)37-12-10-36(3)11-13-37/h6-9,14-17H,4-5,10-13,18H2,1-3H3,(H2,33,42)(H,35,43) |
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| InChIKey | NGVGPDQUAMGXTG-UHFFFAOYSA-N |
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| XLogP | 3.90 |
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| TPSA | 135.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 604.11 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 2 |
| 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-carbamoylphenyl]-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-carbamoylphenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide (CID 118711249) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-carbamoylphenyl]-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-carbamoylphenyl]-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-carbamoylphenyl]-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)=O)c2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-carbamoylphenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The InChIKey is NGVGPDQUAMGXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7O4/c1-4-5-28(40)24-16-34-39(19(24)2)21-7-8-26(23(15-21)30(33)42)35-31(43)25-17-38(27-9-6-20(32)14-22(25)27)18-29(41)37-12-10-36(3)11-13-37/h6-9,14-17H,4-5,10-13,18H2,1-3H3,(H2,33,42)(H,35,43).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-carbamoylphenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-carbamoylphenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide has a molecular weight of 604.11 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 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-carbamoylphenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 118711249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).