methyl 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate

C32H35FN4O4 — CID 91311298

About methyl 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate

methyl 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate (PubChem CID 91311298) has the molecular formula C32H35FN4O4 and a molecular weight of 558.65 g/mol. Its IUPAC name is methyl 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate
• PubChem CID: 91311298
• Molecular Formula: C32H35FN4O4
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.26
• IUPAC Name: methyl 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate
• SMILES: COC(=O)CCc1ccc(/C(=N\c2ccc(N(CCCN(C)C)C(C)=O)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
• InChI: InChI=1S/C32H35FN4O4/c1-21(38)37(19-5-18-36(2)3)26-14-12-25(13-15-26)34-31(23-9-6-22(7-10-23)8-17-29(39)41-4)30-27-16-11-24(33)20-28(27)35-32(30)40/h6-7,9-16,20,30H,5,8,17-19H2,1-4H3,(H,35,40)/b34-31+
• InChIKey: RKQXCYKDOZBZOB-WUVHBKSUSA-N
• XLogP: 5.09
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate?

The IUPAC name of methyl 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate (CID 91311298) is methyl 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate.

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

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

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

The InChIKey is RKQXCYKDOZBZOB-WUVHBKSUSA-N. The full InChI is InChI=1S/C32H35FN4O4/c1-21(38)37(19-5-18-36(2)3)26-14-12-25(13-15-26)34-31(23-9-6-22(7-10-23)8-17-29(39)41-4)30-27-16-11-24(33)20-28(27)35-32(30)40/h6-7,9-16,20,30H,5,8,17-19H2,1-4H3,(H,35,40)/b34-31+.

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

methyl 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate has a molecular weight of 558.65 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate is sourced from PubChem (CID 91311298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).