methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]carbonimidoyl]phenyl]propanoate

C32H34FN3O5 — CID 90885098

About methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]carbonimidoyl]phenyl]propanoate

methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]carbonimidoyl]phenyl]propanoate (PubChem CID 90885098) has the molecular formula C32H34FN3O5 and a molecular weight of 559.64 g/mol. Its IUPAC name is methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]carbonimidoyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]carbonimidoyl]phenyl]propanoate
• PubChem CID: 90885098
• Molecular Formula: C32H34FN3O5
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.25
• IUPAC Name: methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]carbonimidoyl]phenyl]propanoate
• SMILES: COC(=O)CCc1ccc(/C(=N\c2ccc(CNCC(=O)OC(C)(C)C)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
• InChI: InChI=1S/C32H34FN3O5/c1-32(2,3)41-28(38)19-34-18-21-7-13-24(14-8-21)35-30(22-10-5-20(6-11-22)9-16-27(37)40-4)29-25-15-12-23(33)17-26(25)36-31(29)39/h5-8,10-15,17,29,34H,9,16,18-19H2,1-4H3,(H,36,39)/b35-30+
• InChIKey: YHNJARYESONDDC-WUZYOQQESA-N
• XLogP: 5.22
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	5.22
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 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]carbonimidoyl]phenyl]propanoate?

The IUPAC name of methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]carbonimidoyl]phenyl]propanoate (CID 90885098) is methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]carbonimidoyl]phenyl]propanoate.

What is the SMILES notation for methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]carbonimidoyl]phenyl]propanoate?

The canonical SMILES for methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]carbonimidoyl]phenyl]propanoate is COC(=O)CCc1ccc(/C(=N\c2ccc(CNCC(=O)OC(C)(C)C)cc2)C2C(=O)Nc3cc(F)ccc32)cc1.

What is the InChIKey of methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]carbonimidoyl]phenyl]propanoate?

The InChIKey is YHNJARYESONDDC-WUZYOQQESA-N. The full InChI is InChI=1S/C32H34FN3O5/c1-32(2,3)41-28(38)19-34-18-21-7-13-24(14-8-21)35-30(22-10-5-20(6-11-22)9-16-27(37)40-4)29-25-15-12-23(33)17-26(25)36-31(29)39/h5-8,10-15,17,29,34H,9,16,18-19H2,1-4H3,(H,36,39)/b35-30+.

What are the key properties of methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]carbonimidoyl]phenyl]propanoate?

methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]carbonimidoyl]phenyl]propanoate has a molecular weight of 559.64 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]carbonimidoyl]phenyl]propanoate is sourced from PubChem (CID 90885098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).