3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid

C27H26FN3O3 — CID 69380185

About 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid

3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid (PubChem CID 69380185) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid
• PubChem CID: 69380185
• Molecular Formula: C27H26FN3O3
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.20
• IUPAC Name: 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid
• SMILES: CN(C)Cc1ccc(Nc2cc(CCC(=O)O)ccc2/C=C2\C(=O)Nc3cc(F)ccc32)cc1
• InChI: InChI=1S/C27H26FN3O3/c1-31(2)16-18-4-9-21(10-5-18)29-24-13-17(6-12-26(32)33)3-7-19(24)14-23-22-11-8-20(28)15-25(22)30-27(23)34/h3-5,7-11,13-15,29H,6,12,16H2,1-2H3,(H,30,34)(H,32,33)/b23-14-
• InChIKey: OUMBJTAMMZGTCP-UCQKPKSFSA-N
• XLogP: 5.14
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid?

The IUPAC name of 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid (CID 69380185) is 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid is CN(C)Cc1ccc(Nc2cc(CCC(=O)O)ccc2/C=C2\C(=O)Nc3cc(F)ccc32)cc1.

What is the InChIKey of 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid?

The InChIKey is OUMBJTAMMZGTCP-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-31(2)16-18-4-9-21(10-5-18)29-24-13-17(6-12-26(32)33)3-7-19(24)14-23-22-11-8-20(28)15-25(22)30-27(23)34/h3-5,7-11,13-15,29H,6,12,16H2,1-2H3,(H,30,34)(H,32,33)/b23-14-.

What are the key properties of 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid?

3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid has a molecular weight of 459.52 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid is sourced from PubChem (CID 69380185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).