3-[4-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid

C32H36FN5O4 — CID 91323260

About 3-[4-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid

3-[4-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (PubChem CID 91323260) has the molecular formula C32H36FN5O4 and a molecular weight of 573.67 g/mol. Its IUPAC name is 3-[4-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
• PubChem CID: 91323260
• Molecular Formula: C32H36FN5O4
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.28
• IUPAC Name: 3-[4-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
• SMILES: CN(C)CCN(C)CC(=O)N(C)c1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
• InChI: InChI=1S/C32H36FN5O4/c1-36(2)17-18-37(3)20-28(39)38(4)25-13-11-24(12-14-25)34-31(22-8-5-21(6-9-22)7-16-29(40)41)30-26-15-10-23(33)19-27(26)35-32(30)42/h5-6,8-15,19,30H,7,16-18,20H2,1-4H3,(H,35,42)(H,40,41)/b34-31+
• InChIKey: RZQWDTPBZYGMRT-WUVHBKSUSA-N
• XLogP: 4.16
• TPSA: 105.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
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 3-[4-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (CID 91323260) is 3-[4-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is CN(C)CCN(C)CC(=O)N(C)c1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)C2C(=O)Nc3cc(F)ccc32)cc1.

What is the InChIKey of 3-[4-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?

The InChIKey is RZQWDTPBZYGMRT-WUVHBKSUSA-N. The full InChI is InChI=1S/C32H36FN5O4/c1-36(2)17-18-37(3)20-28(39)38(4)25-13-11-24(12-14-25)34-31(22-8-5-21(6-9-22)7-16-29(40)41)30-26-15-10-23(33)19-27(26)35-32(30)42/h5-6,8-15,19,30H,7,16-18,20H2,1-4H3,(H,35,42)(H,40,41)/b34-31+.

What are the key properties of 3-[4-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?

3-[4-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid has a molecular weight of 573.67 g/mol, XLogP of 4.16, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[N-[4-[[2-[2-(dimethylamino)ethyl-methylamino]acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 91323260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).