About 3-[4-[5-amino-4-[4-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile
3-[4-[5-amino-4-[4-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile (PubChem CID 118141507) has the molecular formula C32H29N7O3
and a molecular weight of 559.63 g/mol. Its IUPAC name is 3-[4-[5-amino-4-[4-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile.
Molecular Properties
| Compound Name | 3-[4-[5-amino-4-[4-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile |
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| PubChem CID | 118141507 |
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| Molecular Formula | C32H29N7O3 |
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| Molecular Weight | 559.63 g/mol |
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| Exact Mass | 559.23 |
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| IUPAC Name | 3-[4-[5-amino-4-[4-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile |
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| SMILES | Cc1cc(Oc2cccc(C#N)c2)ccc1-n1ncc(C(=O)c2cc3c(C(=O)N4CCN(C)CC4)cccc3[nH]2)c1N |
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| InChI | InChI=1S/C32H29N7O3/c1-20-15-23(42-22-6-3-5-21(16-22)18-33)9-10-29(20)39-31(34)26(19-35-39)30(40)28-17-25-24(7-4-8-27(25)36-28)32(41)38-13-11-37(2)12-14-38/h3-10,15-17,19,36H,11-14,34H2,1-2H3 |
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| InChIKey | CUVYYWGTVSAMJR-UHFFFAOYSA-N |
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| XLogP | 4.53 |
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| TPSA | 133.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 559.63 |
| LogP ≤ 5 | 4.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[5-amino-4-[4-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile?
The IUPAC name of 3-[4-[5-amino-4-[4-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile (CID 118141507) is 3-[4-[5-amino-4-[4-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile.
What is the SMILES notation for 3-[4-[5-amino-4-[4-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile?
The canonical SMILES for 3-[4-[5-amino-4-[4-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile is Cc1cc(Oc2cccc(C#N)c2)ccc1-n1ncc(C(=O)c2cc3c(C(=O)N4CCN(C)CC4)cccc3[nH]2)c1N.
What is the InChIKey of 3-[4-[5-amino-4-[4-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile?
The InChIKey is CUVYYWGTVSAMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O3/c1-20-15-23(42-22-6-3-5-21(16-22)18-33)9-10-29(20)39-31(34)26(19-35-39)30(40)28-17-25-24(7-4-8-27(25)36-28)32(41)38-13-11-37(2)12-14-38/h3-10,15-17,19,36H,11-14,34H2,1-2H3.
What are the key properties of 3-[4-[5-amino-4-[4-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile?
3-[4-[5-amino-4-[4-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile has a molecular weight of 559.63 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-amino-4-[4-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile is sourced from PubChem (CID 118141507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).