1-(2-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea

C35H34N6O4 — CID 69153230

About 1-(2-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea

1-(2-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea (PubChem CID 69153230) has the molecular formula C35H34N6O4 and a molecular weight of 602.70 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea
• PubChem CID: 69153230
• Molecular Formula: C35H34N6O4
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.26
• IUPAC Name: 1-(2-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea
• SMILES: COc1ccccc1NC(=O)Nc1cccc(C(=O)c2ccc3c(c2)NC(=O)C3=CNc2ccc(N3CCN(C)CC3)cc2)c1
• InChI: InChI=1S/C35H34N6O4/c1-40-16-18-41(19-17-40)27-13-11-25(12-14-27)36-22-29-28-15-10-24(21-31(28)38-34(29)43)33(42)23-6-5-7-26(20-23)37-35(44)39-30-8-3-4-9-32(30)45-2/h3-15,20-22,36H,16-19H2,1-2H3,(H,38,43)(H2,37,39,44)
• InChIKey: ISPQBWRILWJCJM-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 115.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea?

The IUPAC name of 1-(2-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea (CID 69153230) is 1-(2-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea.

What is the SMILES notation for 1-(2-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea?

The canonical SMILES for 1-(2-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea is COc1ccccc1NC(=O)Nc1cccc(C(=O)c2ccc3c(c2)NC(=O)C3=CNc2ccc(N3CCN(C)CC3)cc2)c1.

What is the InChIKey of 1-(2-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea?

The InChIKey is ISPQBWRILWJCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O4/c1-40-16-18-41(19-17-40)27-13-11-25(12-14-27)36-22-29-28-15-10-24(21-31(28)38-34(29)43)33(42)23-6-5-7-26(20-23)37-35(44)39-30-8-3-4-9-32(30)45-2/h3-15,20-22,36H,16-19H2,1-2H3,(H,38,43)(H2,37,39,44).

What are the key properties of 1-(2-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea?

1-(2-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea has a molecular weight of 602.70 g/mol, XLogP of 5.73, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea is sourced from PubChem (CID 69153230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).