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

C32H32N6O3 — CID 141475823

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

methyl 2-hydroxy-3-[N-[6-[2-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 141475823) has the molecular formula C32H32N6O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[N-[6-[2-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-hydroxy-3-[N-[6-[2-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• PubChem CID: 141475823
• Molecular Formula: C32H32N6O3
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.25
• IUPAC Name: methyl 2-hydroxy-3-[N-[6-[2-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(/C(=N/c3ccc(-n4cccc4CN4CCN(C)CC4)nc3)c3ccccc3)c(O)[nH]c2c1
• InChI: InChI=1S/C32H32N6O3/c1-36-15-17-37(18-16-36)21-25-9-6-14-38(25)28-13-11-24(20-33-28)34-30(22-7-4-3-5-8-22)29-26-12-10-23(32(40)41-2)19-27(26)35-31(29)39/h3-14,19-20,35,39H,15-18,21H2,1-2H3/b34-30+
• InChIKey: RAPGGOGFOVRNJP-VBMGMRCRSA-N
• XLogP: 4.76
• TPSA: 98.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
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-[6-[2-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The IUPAC name of methyl 2-hydroxy-3-[N-[6-[2-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 141475823) is methyl 2-hydroxy-3-[N-[6-[2-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

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

The canonical SMILES for methyl 2-hydroxy-3-[N-[6-[2-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(-n4cccc4CN4CCN(C)CC4)nc3)c3ccccc3)c(O)[nH]c2c1.

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

The InChIKey is RAPGGOGFOVRNJP-VBMGMRCRSA-N. The full InChI is InChI=1S/C32H32N6O3/c1-36-15-17-37(18-16-36)21-25-9-6-14-38(25)28-13-11-24(20-33-28)34-30(22-7-4-3-5-8-22)29-26-12-10-23(32(40)41-2)19-27(26)35-31(29)39/h3-14,19-20,35,39H,15-18,21H2,1-2H3/b34-30+.

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

methyl 2-hydroxy-3-[N-[6-[2-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 548.65 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-hydroxy-3-[N-[6-[2-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 141475823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).