About 5-(4-butanoyl-5-methylpyrazol-1-yl)-2-[[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]amino]benzoic acid
5-(4-butanoyl-5-methylpyrazol-1-yl)-2-[[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]amino]benzoic acid (PubChem CID 118711248) has the molecular formula C31H33ClN6O5
and a molecular weight of 605.10 g/mol. Its IUPAC name is 5-(4-butanoyl-5-methylpyrazol-1-yl)-2-[[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 5-(4-butanoyl-5-methylpyrazol-1-yl)-2-[[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]amino]benzoic acid |
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| PubChem CID | 118711248 |
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| Molecular Formula | C31H33ClN6O5 |
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| Molecular Weight | 605.10 g/mol |
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| Exact Mass | 604.22 |
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| IUPAC Name | 5-(4-butanoyl-5-methylpyrazol-1-yl)-2-[[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]amino]benzoic acid |
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| SMILES | CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)c(C(=O)O)c2)c1C |
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| InChI | InChI=1S/C31H33ClN6O5/c1-4-5-28(39)24-16-33-38(19(24)2)21-7-8-26(23(15-21)31(42)43)34-30(41)25-17-37(27-9-6-20(32)14-22(25)27)18-29(40)36-12-10-35(3)11-13-36/h6-9,14-17H,4-5,10-13,18H2,1-3H3,(H,34,41)(H,42,43) |
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| InChIKey | WGJANBNZZCUOCW-UHFFFAOYSA-N |
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| XLogP | 4.50 |
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| TPSA | 129.77 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 | 605.10 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-(4-butanoyl-5-methylpyrazol-1-yl)-2-[[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 5-(4-butanoyl-5-methylpyrazol-1-yl)-2-[[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]amino]benzoic acid (CID 118711248) is 5-(4-butanoyl-5-methylpyrazol-1-yl)-2-[[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 5-(4-butanoyl-5-methylpyrazol-1-yl)-2-[[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 5-(4-butanoyl-5-methylpyrazol-1-yl)-2-[[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]amino]benzoic acid is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)c(C(=O)O)c2)c1C.
What is the InChIKey of 5-(4-butanoyl-5-methylpyrazol-1-yl)-2-[[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]amino]benzoic acid?
The InChIKey is WGJANBNZZCUOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O5/c1-4-5-28(39)24-16-33-38(19(24)2)21-7-8-26(23(15-21)31(42)43)34-30(41)25-17-37(27-9-6-20(32)14-22(25)27)18-29(40)36-12-10-35(3)11-13-36/h6-9,14-17H,4-5,10-13,18H2,1-3H3,(H,34,41)(H,42,43).
What are the key properties of 5-(4-butanoyl-5-methylpyrazol-1-yl)-2-[[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]amino]benzoic acid?
5-(4-butanoyl-5-methylpyrazol-1-yl)-2-[[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]amino]benzoic acid has a molecular weight of 605.10 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butanoyl-5-methylpyrazol-1-yl)-2-[[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118711248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).