methyl 3-[N-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate

C34H37N5O5 — CID 137209238

About methyl 3-[N-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate

methyl 3-[N-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate (PubChem CID 137209238) has the molecular formula C34H37N5O5 and a molecular weight of 595.70 g/mol. Its IUPAC name is methyl 3-[N-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate
• PubChem CID: 137209238
• Molecular Formula: C34H37N5O5
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.28
• IUPAC Name: methyl 3-[N-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate
• SMILES: COC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)N(C)OCCN4C5CCC4CNC5)cc3)c3ccccc3)c2cc1C
• InChI: InChI=1S/C34H37N5O5/c1-21-17-28-29(18-27(21)34(42)43-3)37-32(40)30(28)31(22-7-5-4-6-8-22)36-24-11-9-23(10-12-24)33(41)38(2)44-16-15-39-25-13-14-26(39)20-35-19-25/h4-12,17-18,25-26,35,37,40H,13-16,19-20H2,1-3H3/b36-31+
• InChIKey: ROZPFDVXYQPHKZ-XKMRCYARSA-N
• XLogP: 4.58
• TPSA: 119.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?

The IUPAC name of methyl 3-[N-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate (CID 137209238) is methyl 3-[N-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate.

What is the SMILES notation for methyl 3-[N-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?

The canonical SMILES for methyl 3-[N-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate is COC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)N(C)OCCN4C5CCC4CNC5)cc3)c3ccccc3)c2cc1C.

What is the InChIKey of methyl 3-[N-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?

The InChIKey is ROZPFDVXYQPHKZ-XKMRCYARSA-N. The full InChI is InChI=1S/C34H37N5O5/c1-21-17-28-29(18-27(21)34(42)43-3)37-32(40)30(28)31(22-7-5-4-6-8-22)36-24-11-9-23(10-12-24)33(41)38(2)44-16-15-39-25-13-14-26(39)20-35-19-25/h4-12,17-18,25-26,35,37,40H,13-16,19-20H2,1-3H3/b36-31+.

What are the key properties of methyl 3-[N-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?

methyl 3-[N-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate has a molecular weight of 595.70 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate is sourced from PubChem (CID 137209238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).