About 4-N-[5-[[3-(4-amino-2-methylphenyl)-1-methylindazole-5-carbonyl]amino]-2-methylphenyl]-1-N-methylbenzene-1,4-dicarboxamide
4-N-[5-[[3-(4-amino-2-methylphenyl)-1-methylindazole-5-carbonyl]amino]-2-methylphenyl]-1-N-methylbenzene-1,4-dicarboxamide (PubChem CID 155926647) has the molecular formula C32H30N6O3
and a molecular weight of 546.63 g/mol. Its IUPAC name is 4-N-[5-[[3-(4-amino-2-methylphenyl)-1-methylindazole-5-carbonyl]amino]-2-methylphenyl]-1-N-methylbenzene-1,4-dicarboxamide.
Molecular Properties
| Compound Name | 4-N-[5-[[3-(4-amino-2-methylphenyl)-1-methylindazole-5-carbonyl]amino]-2-methylphenyl]-1-N-methylbenzene-1,4-dicarboxamide |
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| PubChem CID | 155926647 |
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| Molecular Formula | C32H30N6O3 |
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| Molecular Weight | 546.63 g/mol |
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| Exact Mass | 546.24 |
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| IUPAC Name | 4-N-[5-[[3-(4-amino-2-methylphenyl)-1-methylindazole-5-carbonyl]amino]-2-methylphenyl]-1-N-methylbenzene-1,4-dicarboxamide |
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| SMILES | CNC(=O)c1ccc(C(=O)Nc2cc(NC(=O)c3ccc4c(c3)c(-c3ccc(N)cc3C)nn4C)ccc2C)cc1 |
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| InChI | InChI=1S/C32H30N6O3/c1-18-5-12-24(17-27(18)36-31(40)21-8-6-20(7-9-21)30(39)34-3)35-32(41)22-10-14-28-26(16-22)29(37-38(28)4)25-13-11-23(33)15-19(25)2/h5-17H,33H2,1-4H3,(H,34,39)(H,35,41)(H,36,40) |
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| InChIKey | QMIQDDJVGIKUJA-UHFFFAOYSA-N |
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| XLogP | 5.30 |
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| TPSA | 131.14 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.63 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-N-[5-[[3-(4-amino-2-methylphenyl)-1-methylindazole-5-carbonyl]amino]-2-methylphenyl]-1-N-methylbenzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[5-[[3-(4-amino-2-methylphenyl)-1-methylindazole-5-carbonyl]amino]-2-methylphenyl]-1-N-methylbenzene-1,4-dicarboxamide (CID 155926647) is 4-N-[5-[[3-(4-amino-2-methylphenyl)-1-methylindazole-5-carbonyl]amino]-2-methylphenyl]-1-N-methylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[5-[[3-(4-amino-2-methylphenyl)-1-methylindazole-5-carbonyl]amino]-2-methylphenyl]-1-N-methylbenzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[5-[[3-(4-amino-2-methylphenyl)-1-methylindazole-5-carbonyl]amino]-2-methylphenyl]-1-N-methylbenzene-1,4-dicarboxamide is CNC(=O)c1ccc(C(=O)Nc2cc(NC(=O)c3ccc4c(c3)c(-c3ccc(N)cc3C)nn4C)ccc2C)cc1.
What is the InChIKey of 4-N-[5-[[3-(4-amino-2-methylphenyl)-1-methylindazole-5-carbonyl]amino]-2-methylphenyl]-1-N-methylbenzene-1,4-dicarboxamide?
The InChIKey is QMIQDDJVGIKUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O3/c1-18-5-12-24(17-27(18)36-31(40)21-8-6-20(7-9-21)30(39)34-3)35-32(41)22-10-14-28-26(16-22)29(37-38(28)4)25-13-11-23(33)15-19(25)2/h5-17H,33H2,1-4H3,(H,34,39)(H,35,41)(H,36,40).
What are the key properties of 4-N-[5-[[3-(4-amino-2-methylphenyl)-1-methylindazole-5-carbonyl]amino]-2-methylphenyl]-1-N-methylbenzene-1,4-dicarboxamide?
4-N-[5-[[3-(4-amino-2-methylphenyl)-1-methylindazole-5-carbonyl]amino]-2-methylphenyl]-1-N-methylbenzene-1,4-dicarboxamide has a molecular weight of 546.63 g/mol, XLogP of 5.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-[[3-(4-amino-2-methylphenyl)-1-methylindazole-5-carbonyl]amino]-2-methylphenyl]-1-N-methylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 155926647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).