methyl (3Z)-2-hydroxy-5-methyl-3-[[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate

C31H34N4O4 — CID 155000548

About methyl (3Z)-2-hydroxy-5-methyl-3-[[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate

methyl (3Z)-2-hydroxy-5-methyl-3-[[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate (PubChem CID 155000548) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is methyl (3Z)-2-hydroxy-5-methyl-3-[[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl (3Z)-2-hydroxy-5-methyl-3-[[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate
• PubChem CID: 155000548
• Molecular Formula: C31H34N4O4
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.26
• IUPAC Name: methyl (3Z)-2-hydroxy-5-methyl-3-[[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate
• SMILES: COC(=O)c1cc2c(cc1C)/C(=C(/Nc1ccc(C(=O)NC3CCN(C)CC3)cc1)c1ccccc1)C(O)N2
• InChI: InChI=1S/C31H34N4O4/c1-19-17-25-26(18-24(19)31(38)39-3)34-30(37)27(25)28(20-7-5-4-6-8-20)32-22-11-9-21(10-12-22)29(36)33-23-13-15-35(2)16-14-23/h4-12,17-18,23,30,32,34,37H,13-16H2,1-3H3,(H,33,36)/b28-27-
• InChIKey: VNBBJMQRRMRMCN-DQSJHHFOSA-N
• XLogP: 4.33
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-2-hydroxy-5-methyl-3-[[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate?

The IUPAC name of methyl (3Z)-2-hydroxy-5-methyl-3-[[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate (CID 155000548) is methyl (3Z)-2-hydroxy-5-methyl-3-[[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate.

What is the SMILES notation for methyl (3Z)-2-hydroxy-5-methyl-3-[[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate?

The canonical SMILES for methyl (3Z)-2-hydroxy-5-methyl-3-[[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate is COC(=O)c1cc2c(cc1C)/C(=C(/Nc1ccc(C(=O)NC3CCN(C)CC3)cc1)c1ccccc1)C(O)N2.

What is the InChIKey of methyl (3Z)-2-hydroxy-5-methyl-3-[[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate?

The InChIKey is VNBBJMQRRMRMCN-DQSJHHFOSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-19-17-25-26(18-24(19)31(38)39-3)34-30(37)27(25)28(20-7-5-4-6-8-20)32-22-11-9-21(10-12-22)29(36)33-23-13-15-35(2)16-14-23/h4-12,17-18,23,30,32,34,37H,13-16H2,1-3H3,(H,33,36)/b28-27-.

What are the key properties of methyl (3Z)-2-hydroxy-5-methyl-3-[[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate?

methyl (3Z)-2-hydroxy-5-methyl-3-[[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate has a molecular weight of 526.64 g/mol, XLogP of 4.33, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3Z)-2-hydroxy-5-methyl-3-[[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate is sourced from PubChem (CID 155000548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).