methyl 2-hydroxy-3-[N-[6-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

C33H34N6O3 — CID 141475831

About methyl 2-hydroxy-3-[N-[6-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

methyl 2-hydroxy-3-[N-[6-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 141475831) has the molecular formula C33H34N6O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[N-[6-[2-methyl-5-[(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-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• PubChem CID: 141475831
• Molecular Formula: C33H34N6O3
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.27
• IUPAC Name: methyl 2-hydroxy-3-[N-[6-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(/C(=N/c3ccc(-n4c(C)ccc4CN4CCN(C)CC4)nc3)c3ccccc3)c(O)[nH]c2c1
• InChI: InChI=1S/C33H34N6O3/c1-22-9-12-26(21-38-17-15-37(2)16-18-38)39(22)29-14-11-25(20-34-29)35-31(23-7-5-4-6-8-23)30-27-13-10-24(33(41)42-3)19-28(27)36-32(30)40/h4-14,19-20,36,40H,15-18,21H2,1-3H3/b35-31+
• InChIKey: MCPGQBSSPMMFGC-JSLDZMDGSA-N
• XLogP: 5.07
• TPSA: 98.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[N-[6-[2-methyl-5-[(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-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 141475831) is methyl 2-hydroxy-3-[N-[6-[2-methyl-5-[(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-methyl-5-[(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-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(-n4c(C)ccc4CN4CCN(C)CC4)nc3)c3ccccc3)c(O)[nH]c2c1.

What is the InChIKey of methyl 2-hydroxy-3-[N-[6-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The InChIKey is MCPGQBSSPMMFGC-JSLDZMDGSA-N. The full InChI is InChI=1S/C33H34N6O3/c1-22-9-12-26(21-38-17-15-37(2)16-18-38)39(22)29-14-11-25(20-34-29)35-31(23-7-5-4-6-8-23)30-27-13-10-24(33(41)42-3)19-28(27)36-32(30)40/h4-14,19-20,36,40H,15-18,21H2,1-3H3/b35-31+.

What are the key properties of methyl 2-hydroxy-3-[N-[6-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

methyl 2-hydroxy-3-[N-[6-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 562.67 g/mol, XLogP of 5.07, 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-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 141475831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).