methyl 1-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate

C39H47N7O7 — CID 175409823

About methyl 1-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate

methyl 1-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate (PubChem CID 175409823) has the molecular formula C39H47N7O7 and a molecular weight of 725.85 g/mol. Its IUPAC name is methyl 1-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate
• PubChem CID: 175409823
• Molecular Formula: C39H47N7O7
• Molecular Weight: 725.85 g/mol
• Exact Mass: 725.35
• IUPAC Name: methyl 1-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)n(C(=O)NC(CCCCN)C(=O)OC)c2c1
• InChI: InChI=1S/C39H47N7O7/c1-43-20-22-45(23-21-43)25-33(47)44(2)29-16-14-28(15-17-29)41-35(26-10-6-5-7-11-26)34-30-18-13-27(37(49)52-3)24-32(30)46(36(34)48)39(51)42-31(38(50)53-4)12-8-9-19-40/h5-7,10-11,13-18,24,31,48H,8-9,12,19-23,25,40H2,1-4H3,(H,42,51)/b41-35+
• InChIKey: BMVKBMUKUKZTBJ-IFEQKJQJSA-N
• XLogP: 3.74
• TPSA: 172.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.85
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate?

The IUPAC name of methyl 1-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate (CID 175409823) is methyl 1-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate.

What is the SMILES notation for methyl 1-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate?

The canonical SMILES for methyl 1-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)n(C(=O)NC(CCCCN)C(=O)OC)c2c1.

What is the InChIKey of methyl 1-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate?

The InChIKey is BMVKBMUKUKZTBJ-IFEQKJQJSA-N. The full InChI is InChI=1S/C39H47N7O7/c1-43-20-22-45(23-21-43)25-33(47)44(2)29-16-14-28(15-17-29)41-35(26-10-6-5-7-11-26)34-30-18-13-27(37(49)52-3)24-32(30)46(36(34)48)39(51)42-31(38(50)53-4)12-8-9-19-40/h5-7,10-11,13-18,24,31,48H,8-9,12,19-23,25,40H2,1-4H3,(H,42,51)/b41-35+.

What are the key properties of methyl 1-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate?

methyl 1-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate has a molecular weight of 725.85 g/mol, XLogP of 3.74, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate is sourced from PubChem (CID 175409823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).