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

C30H24FN5O4 — CID 123813023

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

methyl 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 123813023) has the molecular formula C30H24FN5O4 and a molecular weight of 537.55 g/mol. Its IUPAC name is methyl 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-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-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 123813023
• Molecular Formula: C30H24FN5O4
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.18
• IUPAC Name: methyl 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-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)Cn1cccn1)c1ccc(F)cc1
• InChI: InChI=1S/C30H24FN5O4/c1-40-30(39)20-5-9-23-24(16-20)34-29(38)27(23)28(18-3-6-21(31)7-4-18)33-22-8-10-25-19(15-22)11-14-36(25)26(37)17-35-13-2-12-32-35/h2-10,12-13,15-16,27H,11,14,17H2,1H3,(H,34,38)/b33-28+
• InChIKey: ZHQHGVLABQXMOY-PJJLUWSFSA-N
• XLogP: 4.25
• TPSA: 105.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	4.25
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-pyrazol-1-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-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 123813023) is methyl 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-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-pyrazol-1-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-pyrazol-1-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)Cn1cccn1)c1ccc(F)cc1.

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

The InChIKey is ZHQHGVLABQXMOY-PJJLUWSFSA-N. The full InChI is InChI=1S/C30H24FN5O4/c1-40-30(39)20-5-9-23-24(16-20)34-29(38)27(23)28(18-3-6-21(31)7-4-18)33-22-8-10-25-19(15-22)11-14-36(25)26(37)17-35-13-2-12-32-35/h2-10,12-13,15-16,27H,11,14,17H2,1H3,(H,34,38)/b33-28+.

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

methyl 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 537.55 g/mol, XLogP of 4.25, 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-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 123813023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).