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

C34H36N4O5 — CID 159595909

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

methyl 3-[N-[4-[4-(4-acetylpiperazin-1-yl)butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate (PubChem CID 159595909) has the molecular formula C34H36N4O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is methyl 3-[N-[4-[4-(4-acetylpiperazin-1-yl)butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[4-(4-acetylpiperazin-1-yl)butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate
• PubChem CID: 159595909
• Molecular Formula: C34H36N4O5
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.27
• IUPAC Name: methyl 3-[N-[4-[4-(4-acetylpiperazin-1-yl)butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate
• SMILES: COC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)CCCN4CCN(C(C)=O)CC4)cc3)c3ccccc3)c2cc1C
• InChI: InChI=1S/C34H36N4O5/c1-22-20-28-29(21-27(22)34(42)43-3)36-33(41)31(28)32(25-8-5-4-6-9-25)35-26-13-11-24(12-14-26)30(40)10-7-15-37-16-18-38(19-17-37)23(2)39/h4-6,8-9,11-14,20-21,36,41H,7,10,15-19H2,1-3H3/b35-32+
• InChIKey: BHBBBSWTUKXUNS-LVYIWIAJSA-N
• XLogP: 5.26
• TPSA: 115.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	5.26
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-[N-[4-[4-(4-acetylpiperazin-1-yl)butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?

The IUPAC name of methyl 3-[N-[4-[4-(4-acetylpiperazin-1-yl)butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate (CID 159595909) is methyl 3-[N-[4-[4-(4-acetylpiperazin-1-yl)butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate.

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

The canonical SMILES for methyl 3-[N-[4-[4-(4-acetylpiperazin-1-yl)butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate is COC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)CCCN4CCN(C(C)=O)CC4)cc3)c3ccccc3)c2cc1C.

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

The InChIKey is BHBBBSWTUKXUNS-LVYIWIAJSA-N. The full InChI is InChI=1S/C34H36N4O5/c1-22-20-28-29(21-27(22)34(42)43-3)36-33(41)31(28)32(25-8-5-4-6-9-25)35-26-13-11-24(12-14-26)30(40)10-7-15-37-16-18-38(19-17-37)23(2)39/h4-6,8-9,11-14,20-21,36,41H,7,10,15-19H2,1-3H3/b35-32+.

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

methyl 3-[N-[4-[4-(4-acetylpiperazin-1-yl)butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate has a molecular weight of 580.69 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[4-(4-acetylpiperazin-1-yl)butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate is sourced from PubChem (CID 159595909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).