4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]amino]phenyl]benzamide

C₃₅H₃₁N₇O₂ — CID 74220625

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
• PubChem CID: 74220625
• Molecular Formula: C₃₅H₃₁N₇O₂
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.25
• IUPAC Name: 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]amino]phenyl]benzamide
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(-c4c[nH]c5ccccc45)c4ccccc4n3)c2)cc1
• 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+
• InChIKey: HTIMMKYGXURPFM-OVCLIPMQSA-N
• XLogP: 6.83
• TPSA: 115.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).

Sources

• PubChem CID 74220625 — identifiers, structure, computed properties (public domain)

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