methyl 3-[C-(1H-indol-5-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C33H34N6O4 — CID 91342051

About methyl 3-[C-(1H-indol-5-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[C-(1H-indol-5-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91342051) has the molecular formula C33H34N6O4 and a molecular weight of 578.67 g/mol. Its IUPAC name is methyl 3-[C-(1H-indol-5-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[C-(1H-indol-5-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 91342051
• Molecular Formula: C33H34N6O4
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.26
• IUPAC Name: methyl 3-[C-(1H-indol-5-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccc2[nH]ccc2c1
• InChI: InChI=1S/C33H34N6O4/c1-37-14-16-39(17-15-37)20-29(40)38(2)25-8-6-24(7-9-25)35-31(22-5-11-27-21(18-22)12-13-34-27)30-26-10-4-23(33(42)43-3)19-28(26)36-32(30)41/h4-13,18-19,30,34H,14-17,20H2,1-3H3,(H,36,41)/b35-31+
• InChIKey: FDEDLRHTQJFISL-JSLDZMDGSA-N
• XLogP: 4.02
• TPSA: 110.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	4.02
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 3-[C-(1H-indol-5-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of methyl 3-[C-(1H-indol-5-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91342051) is methyl 3-[C-(1H-indol-5-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for methyl 3-[C-(1H-indol-5-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for methyl 3-[C-(1H-indol-5-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccc2[nH]ccc2c1.

What is the InChIKey of methyl 3-[C-(1H-indol-5-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The InChIKey is FDEDLRHTQJFISL-JSLDZMDGSA-N. The full InChI is InChI=1S/C33H34N6O4/c1-37-14-16-39(17-15-37)20-29(40)38(2)25-8-6-24(7-9-25)35-31(22-5-11-27-21(18-22)12-13-34-27)30-26-10-4-23(33(42)43-3)19-28(26)36-32(30)41/h4-13,18-19,30,34H,14-17,20H2,1-3H3,(H,36,41)/b35-31+.

What are the key properties of methyl 3-[C-(1H-indol-5-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

methyl 3-[C-(1H-indol-5-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 578.67 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[C-(1H-indol-5-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91342051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).