methyl 3-[N-[1-[2-(1,3-oxazol-5-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C30H24N4O5 — CID 123945627

About methyl 3-[N-[1-[2-(1,3-oxazol-5-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[N-[1-[2-(1,3-oxazol-5-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 123945627) has the molecular formula C30H24N4O5 and a molecular weight of 520.55 g/mol. Its IUPAC name is methyl 3-[N-[1-[2-(1,3-oxazol-5-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[1-[2-(1,3-oxazol-5-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 123945627
• Molecular Formula: C30H24N4O5
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.17
• IUPAC Name: methyl 3-[N-[1-[2-(1,3-oxazol-5-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc2c(c1)CCN2C(=O)Cc1cnco1)c1ccccc1
• InChI: InChI=1S/C30H24N4O5/c1-38-30(37)20-7-9-23-24(14-20)33-29(36)27(23)28(18-5-3-2-4-6-18)32-21-8-10-25-19(13-21)11-12-34(25)26(35)15-22-16-31-17-39-22/h2-10,13-14,16-17,27H,11-12,15H2,1H3,(H,33,36)/b32-28+
• InChIKey: NIRNNADRSOAYPJ-VEWQFJOQSA-N
• XLogP: 4.45
• TPSA: 114.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
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-[1-[2-(1,3-oxazol-5-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of methyl 3-[N-[1-[2-(1,3-oxazol-5-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 123945627) is methyl 3-[N-[1-[2-(1,3-oxazol-5-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for methyl 3-[N-[1-[2-(1,3-oxazol-5-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for methyl 3-[N-[1-[2-(1,3-oxazol-5-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc2c(c1)CCN2C(=O)Cc1cnco1)c1ccccc1.

What is the InChIKey of methyl 3-[N-[1-[2-(1,3-oxazol-5-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The InChIKey is NIRNNADRSOAYPJ-VEWQFJOQSA-N. The full InChI is InChI=1S/C30H24N4O5/c1-38-30(37)20-7-9-23-24(14-20)33-29(36)27(23)28(18-5-3-2-4-6-18)32-21-8-10-25-19(13-21)11-12-34(25)26(35)15-22-16-31-17-39-22/h2-10,13-14,16-17,27H,11-12,15H2,1H3,(H,33,36)/b32-28+.

What are the key properties of methyl 3-[N-[1-[2-(1,3-oxazol-5-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

methyl 3-[N-[1-[2-(1,3-oxazol-5-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 520.55 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[1-[2-(1,3-oxazol-5-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 123945627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).