methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

C34H36N4O5 — CID 136981337

About methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 136981337) has the molecular formula C34H36N4O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• PubChem CID: 136981337
• Molecular Formula: C34H36N4O5
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.27
• IUPAC Name: methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)C(OC)CN4C(=O)CC3CCN(C)CC3)c3ccccc3)c(O)[nH]c2c1
• InChI: InChI=1S/C34H36N4O5/c1-37-15-13-21(14-16-37)17-30(39)38-20-29(42-2)26-19-24(10-12-28(26)38)35-32(22-7-5-4-6-8-22)31-25-11-9-23(34(41)43-3)18-27(25)36-33(31)40/h4-12,18-19,21,29,36,40H,13-17,20H2,1-3H3/b35-32+
• InChIKey: UFCTZLKEPCULJD-LVYIWIAJSA-N
• XLogP: 5.60
• TPSA: 107.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The IUPAC name of methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 136981337) is methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

What is the SMILES notation for methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The canonical SMILES for methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)C(OC)CN4C(=O)CC3CCN(C)CC3)c3ccccc3)c(O)[nH]c2c1.

What is the InChIKey of methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The InChIKey is UFCTZLKEPCULJD-LVYIWIAJSA-N. The full InChI is InChI=1S/C34H36N4O5/c1-37-15-13-21(14-16-37)17-30(39)38-20-29(42-2)26-19-24(10-12-28(26)38)35-32(22-7-5-4-6-8-22)31-25-11-9-23(34(41)43-3)18-27(25)36-33(31)40/h4-12,18-19,21,29,36,40H,13-17,20H2,1-3H3/b35-32+.

What are the key properties of methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 580.69 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 136981337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).