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

C29H29FN4O4 — CID 91371115

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

3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (PubChem CID 91371115) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
• PubChem CID: 91371115
• Molecular Formula: C29H29FN4O4
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.22
• IUPAC Name: 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
• SMILES: CN(C)CC(=O)N(C)c1ccc(/N=C(\c2cccc(CCC(=O)O)c2)C2C(=O)Nc3cc(F)ccc32)cc1
• InChI: InChI=1S/C29H29FN4O4/c1-33(2)17-25(35)34(3)22-11-9-21(10-12-22)31-28(19-6-4-5-18(15-19)7-14-26(36)37)27-23-13-8-20(30)16-24(23)32-29(27)38/h4-6,8-13,15-16,27H,7,14,17H2,1-3H3,(H,32,38)(H,36,37)/b31-28+
• InChIKey: BFALVQDCWRAHHA-CCFHIKDMSA-N
• XLogP: 4.22
• TPSA: 102.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (CID 91371115) is 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is CN(C)CC(=O)N(C)c1ccc(/N=C(\c2cccc(CCC(=O)O)c2)C2C(=O)Nc3cc(F)ccc32)cc1.

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

The InChIKey is BFALVQDCWRAHHA-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-33(2)17-25(35)34(3)22-11-9-21(10-12-22)31-28(19-6-4-5-18(15-19)7-14-26(36)37)27-23-13-8-20(30)16-24(23)32-29(27)38/h4-6,8-13,15-16,27H,7,14,17H2,1-3H3,(H,32,38)(H,36,37)/b31-28+.

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

3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid has a molecular weight of 516.57 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 91371115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).