ethyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]indole-1-carboxylate

C39H47N5O7 — CID 18354825

About ethyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]indole-1-carboxylate

ethyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]indole-1-carboxylate (PubChem CID 18354825) has the molecular formula C39H47N5O7 and a molecular weight of 697.83 g/mol. Its IUPAC name is ethyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]indole-1-carboxylate
• PubChem CID: 18354825
• Molecular Formula: C39H47N5O7
• Molecular Weight: 697.83 g/mol
• Exact Mass: 697.35
• IUPAC Name: ethyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]indole-1-carboxylate
• SMILES: CCOC(=O)n1ccc2c(C(=O)Nc3ccc(C(=O)N(C)c4ccc(C)cc4OCCCCCC(=O)N4CCN(C)CC4)cc3OC)cccc21
• InChI: InChI=1S/C39H47N5O7/c1-6-50-39(48)44-19-18-29-30(11-10-12-32(29)44)37(46)40-31-16-15-28(26-34(31)49-5)38(47)42(4)33-17-14-27(2)25-35(33)51-24-9-7-8-13-36(45)43-22-20-41(3)21-23-43/h10-12,14-19,25-26H,6-9,13,20-24H2,1-5H3,(H,40,46)
• InChIKey: IWRSKSRQTXGRJH-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 122.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.83
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]indole-1-carboxylate?

The IUPAC name of ethyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]indole-1-carboxylate (CID 18354825) is ethyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]indole-1-carboxylate.

What is the SMILES notation for ethyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]indole-1-carboxylate?

The canonical SMILES for ethyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]indole-1-carboxylate is CCOC(=O)n1ccc2c(C(=O)Nc3ccc(C(=O)N(C)c4ccc(C)cc4OCCCCCC(=O)N4CCN(C)CC4)cc3OC)cccc21.

What is the InChIKey of ethyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]indole-1-carboxylate?

The InChIKey is IWRSKSRQTXGRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O7/c1-6-50-39(48)44-19-18-29-30(11-10-12-32(29)44)37(46)40-31-16-15-28(26-34(31)49-5)38(47)42(4)33-17-14-27(2)25-35(33)51-24-9-7-8-13-36(45)43-22-20-41(3)21-23-43/h10-12,14-19,25-26H,6-9,13,20-24H2,1-5H3,(H,40,46).

What are the key properties of ethyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]indole-1-carboxylate?

ethyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]indole-1-carboxylate has a molecular weight of 697.83 g/mol, XLogP of 6.21, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]indole-1-carboxylate is sourced from PubChem (CID 18354825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).