4-chloro-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide

C32H30ClN7O3 — CID 139423019

About 4-chloro-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide

4-chloro-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 139423019) has the molecular formula C32H30ClN7O3 and a molecular weight of 596.09 g/mol. Its IUPAC name is 4-chloro-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide
• PubChem CID: 139423019
• Molecular Formula: C32H30ClN7O3
• Molecular Weight: 596.09 g/mol
• Exact Mass: 595.21
• IUPAC Name: 4-chloro-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide
• SMILES: COc1cccc2c1ccn2-c1ccnc(Nc2cccc(NC(=O)c3ccc(Cl)c(NC(=O)/C=C/CN(C)C)c3)c2)n1
• InChI: InChI=1S/C32H30ClN7O3/c1-39(2)17-6-11-30(41)37-26-19-21(12-13-25(26)33)31(42)35-22-7-4-8-23(20-22)36-32-34-16-14-29(38-32)40-18-15-24-27(40)9-5-10-28(24)43-3/h4-16,18-20H,17H2,1-3H3,(H,35,42)(H,37,41)(H,34,36,38)/b11-6+
• InChIKey: ZHBAMSHJFOLWSF-IZZDOVSWSA-N
• XLogP: 6.13
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.09
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

The IUPAC name of 4-chloro-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide (CID 139423019) is 4-chloro-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide.

What is the SMILES notation for 4-chloro-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

The canonical SMILES for 4-chloro-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide is COc1cccc2c1ccn2-c1ccnc(Nc2cccc(NC(=O)c3ccc(Cl)c(NC(=O)/C=C/CN(C)C)c3)c2)n1.

What is the InChIKey of 4-chloro-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

The InChIKey is ZHBAMSHJFOLWSF-IZZDOVSWSA-N. The full InChI is InChI=1S/C32H30ClN7O3/c1-39(2)17-6-11-30(41)37-26-19-21(12-13-25(26)33)31(42)35-22-7-4-8-23(20-22)36-32-34-16-14-29(38-32)40-18-15-24-27(40)9-5-10-28(24)43-3/h4-16,18-20H,17H2,1-3H3,(H,35,42)(H,37,41)(H,34,36,38)/b11-6+.

What are the key properties of 4-chloro-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

4-chloro-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 596.09 g/mol, XLogP of 6.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 139423019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).