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

C34H35N5O3 — CID 141475848

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

methyl 2-hydroxy-3-[N-[4-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 141475848) has the molecular formula C34H35N5O3 and a molecular weight of 561.69 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[N-[4-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-hydroxy-3-[N-[4-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• PubChem CID: 141475848
• Molecular Formula: C34H35N5O3
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.27
• IUPAC Name: methyl 2-hydroxy-3-[N-[4-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(/C(=N/c3ccc(-n4c(C)ccc4CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1
• InChI: InChI=1S/C34H35N5O3/c1-23-9-13-28(22-38-19-17-37(2)18-20-38)39(23)27-14-11-26(12-15-27)35-32(24-7-5-4-6-8-24)31-29-16-10-25(34(41)42-3)21-30(29)36-33(31)40/h4-16,21,36,40H,17-20,22H2,1-3H3/b35-32+
• InChIKey: UEHBCQCTHATHQT-LVYIWIAJSA-N
• XLogP: 5.68
• TPSA: 86.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The IUPAC name of methyl 2-hydroxy-3-[N-[4-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 141475848) is methyl 2-hydroxy-3-[N-[4-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

What is the SMILES notation for methyl 2-hydroxy-3-[N-[4-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The canonical SMILES for methyl 2-hydroxy-3-[N-[4-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(-n4c(C)ccc4CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1.

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

The InChIKey is UEHBCQCTHATHQT-LVYIWIAJSA-N. The full InChI is InChI=1S/C34H35N5O3/c1-23-9-13-28(22-38-19-17-37(2)18-20-38)39(23)27-14-11-26(12-15-27)35-32(24-7-5-4-6-8-24)31-29-16-10-25(34(41)42-3)21-30(29)36-33(31)40/h4-16,21,36,40H,17-20,22H2,1-3H3/b35-32+.

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

methyl 2-hydroxy-3-[N-[4-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 561.69 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-hydroxy-3-[N-[4-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 141475848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).