methyl 2-hydroxy-5-methyl-3-[N-[4-(1-methyl-5-oxo-1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

C35H36N4O5 — CID 159167646

About methyl 2-hydroxy-5-methyl-3-[N-[4-(1-methyl-5-oxo-1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

methyl 2-hydroxy-5-methyl-3-[N-[4-(1-methyl-5-oxo-1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 159167646) has the molecular formula C35H36N4O5 and a molecular weight of 592.70 g/mol. Its IUPAC name is methyl 2-hydroxy-5-methyl-3-[N-[4-(1-methyl-5-oxo-1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-hydroxy-5-methyl-3-[N-[4-(1-methyl-5-oxo-1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• PubChem CID: 159167646
• Molecular Formula: C35H36N4O5
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.27
• IUPAC Name: methyl 2-hydroxy-5-methyl-3-[N-[4-(1-methyl-5-oxo-1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• SMILES: COC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)N4CCC5(CC4)C(=O)CCCN5C)cc3)c3ccccc3)c2cc1C
• InChI: InChI=1S/C35H36N4O5/c1-22-20-27-28(21-26(22)34(43)44-3)37-32(41)30(27)31(23-8-5-4-6-9-23)36-25-13-11-24(12-14-25)33(42)39-18-15-35(16-19-39)29(40)10-7-17-38(35)2/h4-6,8-9,11-14,20-21,37,41H,7,10,15-19H2,1-3H3/b36-31+
• InChIKey: XTQKZBYBCCETAB-XKMRCYARSA-N
• XLogP: 5.41
• TPSA: 115.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	5.41
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 2-hydroxy-5-methyl-3-[N-[4-(1-methyl-5-oxo-1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The IUPAC name of methyl 2-hydroxy-5-methyl-3-[N-[4-(1-methyl-5-oxo-1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 159167646) is methyl 2-hydroxy-5-methyl-3-[N-[4-(1-methyl-5-oxo-1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

What is the SMILES notation for methyl 2-hydroxy-5-methyl-3-[N-[4-(1-methyl-5-oxo-1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The canonical SMILES for methyl 2-hydroxy-5-methyl-3-[N-[4-(1-methyl-5-oxo-1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is COC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)N4CCC5(CC4)C(=O)CCCN5C)cc3)c3ccccc3)c2cc1C.

What is the InChIKey of methyl 2-hydroxy-5-methyl-3-[N-[4-(1-methyl-5-oxo-1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The InChIKey is XTQKZBYBCCETAB-XKMRCYARSA-N. The full InChI is InChI=1S/C35H36N4O5/c1-22-20-27-28(21-26(22)34(43)44-3)37-32(41)30(27)31(23-8-5-4-6-9-23)36-25-13-11-24(12-14-25)33(42)39-18-15-35(16-19-39)29(40)10-7-17-38(35)2/h4-6,8-9,11-14,20-21,37,41H,7,10,15-19H2,1-3H3/b36-31+.

What are the key properties of methyl 2-hydroxy-5-methyl-3-[N-[4-(1-methyl-5-oxo-1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

methyl 2-hydroxy-5-methyl-3-[N-[4-(1-methyl-5-oxo-1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 592.70 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-hydroxy-5-methyl-3-[N-[4-(1-methyl-5-oxo-1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 159167646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).