methyl 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C31H29FN4O5 — CID 123656342

About methyl 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 123656342) has the molecular formula C31H29FN4O5 and a molecular weight of 556.59 g/mol. Its IUPAC name is methyl 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 123656342
• Molecular Formula: C31H29FN4O5
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.21
• IUPAC Name: methyl 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc2c(c1)CCN2C(=O)CN1CCOCC1)c1ccc(F)cc1
• InChI: InChI=1S/C31H29FN4O5/c1-40-31(39)21-4-8-24-25(17-21)34-30(38)28(24)29(19-2-5-22(32)6-3-19)33-23-7-9-26-20(16-23)10-11-36(26)27(37)18-35-12-14-41-15-13-35/h2-9,16-17,28H,10-15,18H2,1H3,(H,34,38)/b33-29+
• InChIKey: KCWJQROCEIPIFK-XPXRSFDGSA-N
• XLogP: 3.69
• TPSA: 100.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	3.69
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-[C-(4-fluorophenyl)-N-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of methyl 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 123656342) is methyl 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for methyl 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for methyl 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc2c(c1)CCN2C(=O)CN1CCOCC1)c1ccc(F)cc1.

What is the InChIKey of methyl 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The InChIKey is KCWJQROCEIPIFK-XPXRSFDGSA-N. The full InChI is InChI=1S/C31H29FN4O5/c1-40-31(39)21-4-8-24-25(17-21)34-30(38)28(24)29(19-2-5-22(32)6-3-19)33-23-7-9-26-20(16-23)10-11-36(26)27(37)18-35-12-14-41-15-13-35/h2-9,16-17,28H,10-15,18H2,1H3,(H,34,38)/b33-29+.

What are the key properties of methyl 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

methyl 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 556.59 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 123656342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).