methyl 2-hydroxy-3-[N-[4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

C31H33N5O4 — CID 137196780

About methyl 2-hydroxy-3-[N-[4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

methyl 2-hydroxy-3-[N-[4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 137196780) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[N-[4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-hydroxy-3-[N-[4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• PubChem CID: 137196780
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: methyl 2-hydroxy-3-[N-[4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(/C(=N/c3ccc(NCC(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1
• InChI: InChI=1S/C31H33N5O4/c1-35-14-16-36(17-15-35)20-25(37)19-32-23-9-11-24(12-10-23)33-29(21-6-4-3-5-7-21)28-26-13-8-22(31(39)40-2)18-27(26)34-30(28)38/h3-13,18,32,34,38H,14-17,19-20H2,1-2H3/b33-29+
• InChIKey: DBKVDYUUYPUNJW-XPXRSFDGSA-N
• XLogP: 4.06
• TPSA: 110.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The IUPAC name of methyl 2-hydroxy-3-[N-[4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 137196780) is methyl 2-hydroxy-3-[N-[4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

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

The canonical SMILES for methyl 2-hydroxy-3-[N-[4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(NCC(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1.

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

The InChIKey is DBKVDYUUYPUNJW-XPXRSFDGSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-35-14-16-36(17-15-35)20-25(37)19-32-23-9-11-24(12-10-23)33-29(21-6-4-3-5-7-21)28-26-13-8-22(31(39)40-2)18-27(26)34-30(28)38/h3-13,18,32,34,38H,14-17,19-20H2,1-2H3/b33-29+.

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

methyl 2-hydroxy-3-[N-[4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 539.64 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-hydroxy-3-[N-[4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 137196780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).