About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]amino]phenyl]benzamide
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]amino]phenyl]benzamide (PubChem CID 74220625) has the molecular formula C35H31N7O2
and a molecular weight of 581.68 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]amino]phenyl]benzamide.
Molecular Properties
| Compound Name | 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]amino]phenyl]benzamide |
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| PubChem CID | 74220625 |
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| Molecular Formula | C35H31N7O2 |
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| Molecular Weight | 581.68 g/mol |
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| Exact Mass | 581.25 |
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| IUPAC Name | 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]amino]phenyl]benzamide |
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| SMILES | CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(-c4c[nH]c5ccccc45)c4ccccc4n3)c2)cc1 |
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| InChI | InChI=1S/C35H31N7O2/c1-42(2)20-8-15-32(43)37-24-18-16-23(17-19-24)34(44)38-25-9-7-10-26(21-25)39-35-40-31-14-6-4-12-28(31)33(41-35)29-22-36-30-13-5-3-11-27(29)30/h3-19,21-22,36H,20H2,1-2H3,(H,37,43)(H,38,44)(H,39,40,41)/b15-8+ |
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| InChIKey | HTIMMKYGXURPFM-OVCLIPMQSA-N |
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| XLogP | 6.83 |
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| TPSA | 115.04 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.68 |
| LogP ≤ 5 | 6.83 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]amino]phenyl]benzamide?
The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]amino]phenyl]benzamide (CID 74220625) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]amino]phenyl]benzamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(-c4c[nH]c5ccccc45)c4ccccc4n3)c2)cc1.
What is the InChIKey of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]amino]phenyl]benzamide?
The InChIKey is HTIMMKYGXURPFM-OVCLIPMQSA-N. The full InChI is InChI=1S/C35H31N7O2/c1-42(2)20-8-15-32(43)37-24-18-16-23(17-19-24)34(44)38-25-9-7-10-26(21-25)39-35-40-31-14-6-4-12-28(31)33(41-35)29-22-36-30-13-5-3-11-27(29)30/h3-19,21-22,36H,20H2,1-2H3,(H,37,43)(H,38,44)(H,39,40,41)/b15-8+.
What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]amino]phenyl]benzamide?
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]amino]phenyl]benzamide has a molecular weight of 581.68 g/mol, XLogP of 6.83, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 74220625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).