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

C28H28FN3O3 — CID 90740602

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

3-[4-[N-[3-[2-(dimethylamino)ethyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (PubChem CID 90740602) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-[4-[N-[3-[2-(dimethylamino)ethyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[N-[3-[2-(dimethylamino)ethyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
• PubChem CID: 90740602
• Molecular Formula: C28H28FN3O3
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.21
• IUPAC Name: 3-[4-[N-[3-[2-(dimethylamino)ethyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
• SMILES: CN(C)CCc1cccc(/N=C(\c2ccc(CCC(=O)O)cc2)C2C(=O)Nc3cc(F)ccc32)c1
• InChI: InChI=1S/C28H28FN3O3/c1-32(2)15-14-19-4-3-5-22(16-19)30-27(20-9-6-18(7-10-20)8-13-25(33)34)26-23-12-11-21(29)17-24(23)31-28(26)35/h3-7,9-12,16-17,26H,8,13-15H2,1-2H3,(H,31,35)(H,33,34)/b30-27+
• InChIKey: KMPDGOFMNFTHHW-KDJFERLWSA-N
• XLogP: 4.80
• TPSA: 82.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[N-[3-[2-(dimethylamino)ethyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (CID 90740602) is 3-[4-[N-[3-[2-(dimethylamino)ethyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[4-[N-[3-[2-(dimethylamino)ethyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is CN(C)CCc1cccc(/N=C(\c2ccc(CCC(=O)O)cc2)C2C(=O)Nc3cc(F)ccc32)c1.

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

The InChIKey is KMPDGOFMNFTHHW-KDJFERLWSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-32(2)15-14-19-4-3-5-22(16-19)30-27(20-9-6-18(7-10-20)8-13-25(33)34)26-23-12-11-21(29)17-24(23)31-28(26)35/h3-7,9-12,16-17,26H,8,13-15H2,1-2H3,(H,31,35)(H,33,34)/b30-27+.

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

3-[4-[N-[3-[2-(dimethylamino)ethyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid has a molecular weight of 473.55 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[N-[3-[2-(dimethylamino)ethyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 90740602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).