(2E,3E)-5-chloro-2-ethylidene-3-[[5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carbonyl]amino]hexa-3,5-dienoic acid

C27H23ClN4O4 — CID 144728474

About (2E,3E)-5-chloro-2-ethylidene-3-[[5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carbonyl]amino]hexa-3,5-dienoic acid

(2E,3E)-5-chloro-2-ethylidene-3-[[5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carbonyl]amino]hexa-3,5-dienoic acid (PubChem CID 144728474) has the molecular formula C27H23ClN4O4 and a molecular weight of 502.96 g/mol. Its IUPAC name is (2E,3E)-5-chloro-2-ethylidene-3-[[5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carbonyl]amino]hexa-3,5-dienoic acid.

Molecular Properties

• Compound Name: (2E,3E)-5-chloro-2-ethylidene-3-[[5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carbonyl]amino]hexa-3,5-dienoic acid
• PubChem CID: 144728474
• Molecular Formula: C27H23ClN4O4
• Molecular Weight: 502.96 g/mol
• Exact Mass: 502.14
• IUPAC Name: (2E,3E)-5-chloro-2-ethylidene-3-[[5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carbonyl]amino]hexa-3,5-dienoic acid
• SMILES: C=C(Cl)/C=C(NC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C)\C(=C/C)C(=O)O
• InChI: InChI=1S/C27H23ClN4O4/c1-5-18(27(35)36)20(14-16(3)28)29-25(33)23-22-19-8-6-7-9-21(19)31(4)24(22)26(34)32(30-23)17-12-10-15(2)11-13-17/h5-14H,3H2,1-2,4H3,(H,29,33)(H,35,36)/b18-5+,20-14+
• InChIKey: WTPATGKIGMSXJM-XFEWJNPYSA-N
• XLogP: 4.58
• TPSA: 106.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.96
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-5-chloro-2-ethylidene-3-[[5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carbonyl]amino]hexa-3,5-dienoic acid?

The IUPAC name of (2E,3E)-5-chloro-2-ethylidene-3-[[5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carbonyl]amino]hexa-3,5-dienoic acid (CID 144728474) is (2E,3E)-5-chloro-2-ethylidene-3-[[5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carbonyl]amino]hexa-3,5-dienoic acid.

What is the SMILES notation for (2E,3E)-5-chloro-2-ethylidene-3-[[5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carbonyl]amino]hexa-3,5-dienoic acid?

The canonical SMILES for (2E,3E)-5-chloro-2-ethylidene-3-[[5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carbonyl]amino]hexa-3,5-dienoic acid is C=C(Cl)/C=C(NC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C)\C(=C/C)C(=O)O.

What is the InChIKey of (2E,3E)-5-chloro-2-ethylidene-3-[[5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carbonyl]amino]hexa-3,5-dienoic acid?

The InChIKey is WTPATGKIGMSXJM-XFEWJNPYSA-N. The full InChI is InChI=1S/C27H23ClN4O4/c1-5-18(27(35)36)20(14-16(3)28)29-25(33)23-22-19-8-6-7-9-21(19)31(4)24(22)26(34)32(30-23)17-12-10-15(2)11-13-17/h5-14H,3H2,1-2,4H3,(H,29,33)(H,35,36)/b18-5+,20-14+.

What are the key properties of (2E,3E)-5-chloro-2-ethylidene-3-[[5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carbonyl]amino]hexa-3,5-dienoic acid?

(2E,3E)-5-chloro-2-ethylidene-3-[[5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carbonyl]amino]hexa-3,5-dienoic acid has a molecular weight of 502.96 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,3E)-5-chloro-2-ethylidene-3-[[5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carbonyl]amino]hexa-3,5-dienoic acid is sourced from PubChem (CID 144728474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).