methyl 2-hydroxy-5-methyl-3-[N-[4-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

C34H38N6O6 — CID 137209201

About methyl 2-hydroxy-5-methyl-3-[N-[4-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

methyl 2-hydroxy-5-methyl-3-[N-[4-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 137209201) has the molecular formula C34H38N6O6 and a molecular weight of 626.71 g/mol. Its IUPAC name is methyl 2-hydroxy-5-methyl-3-[N-[4-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-hydroxy-5-methyl-3-[N-[4-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• PubChem CID: 137209201
• Molecular Formula: C34H38N6O6
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.29
• IUPAC Name: methyl 2-hydroxy-5-methyl-3-[N-[4-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• SMILES: CNC(=O)CN1CCN(CCONC(=O)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(C(=O)OC)c(C)cc34)cc2)CC1
• InChI: InChI=1S/C34H38N6O6/c1-22-19-27-28(20-26(22)34(44)45-3)37-33(43)30(27)31(23-7-5-4-6-8-23)36-25-11-9-24(10-12-25)32(42)38-46-18-17-39-13-15-40(16-14-39)21-29(41)35-2/h4-12,19-20,37,43H,13-18,21H2,1-3H3,(H,35,41)(H,38,42)/b36-31+
• InChIKey: HDFIESXNNYXTPI-XKMRCYARSA-N
• XLogP: 3.16
• TPSA: 148.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-methyl-3-[N-[4-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The IUPAC name of methyl 2-hydroxy-5-methyl-3-[N-[4-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 137209201) is methyl 2-hydroxy-5-methyl-3-[N-[4-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

What is the SMILES notation for methyl 2-hydroxy-5-methyl-3-[N-[4-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The canonical SMILES for methyl 2-hydroxy-5-methyl-3-[N-[4-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is CNC(=O)CN1CCN(CCONC(=O)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(C(=O)OC)c(C)cc34)cc2)CC1.

What is the InChIKey of methyl 2-hydroxy-5-methyl-3-[N-[4-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The InChIKey is HDFIESXNNYXTPI-XKMRCYARSA-N. The full InChI is InChI=1S/C34H38N6O6/c1-22-19-27-28(20-26(22)34(44)45-3)37-33(43)30(27)31(23-7-5-4-6-8-23)36-25-11-9-24(10-12-25)32(42)38-46-18-17-39-13-15-40(16-14-39)21-29(41)35-2/h4-12,19-20,37,43H,13-18,21H2,1-3H3,(H,35,41)(H,38,42)/b36-31+.

What are the key properties of methyl 2-hydroxy-5-methyl-3-[N-[4-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

methyl 2-hydroxy-5-methyl-3-[N-[4-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 626.71 g/mol, XLogP of 3.16, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-hydroxy-5-methyl-3-[N-[4-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 137209201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).