3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid

C31H33FN4O4 — CID 135530285

About 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid

3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid (PubChem CID 135530285) has the molecular formula C31H33FN4O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid
• PubChem CID: 135530285
• Molecular Formula: C31H33FN4O4
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.25
• IUPAC Name: 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid
• SMILES: CC(=O)N(CCCN(C)C)c1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)c2c(O)[nH]c3cc(F)ccc23)cc1
• InChI: InChI=1S/C31H33FN4O4/c1-20(37)36(18-4-17-35(2)3)25-13-11-24(12-14-25)33-30(22-8-5-21(6-9-22)7-16-28(38)39)29-26-15-10-23(32)19-27(26)34-31(29)40/h5-6,8-15,19,34,40H,4,7,16-18H2,1-3H3,(H,38,39)/b33-30+
• InChIKey: VFEQYNUENUGZMO-KKYHWDRJSA-N
• XLogP: 5.50
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
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-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid (CID 135530285) is 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid is CC(=O)N(CCCN(C)C)c1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)c2c(O)[nH]c3cc(F)ccc23)cc1.

What is the InChIKey of 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid?

The InChIKey is VFEQYNUENUGZMO-KKYHWDRJSA-N. The full InChI is InChI=1S/C31H33FN4O4/c1-20(37)36(18-4-17-35(2)3)25-13-11-24(12-14-25)33-30(22-8-5-21(6-9-22)7-16-28(38)39)29-26-15-10-23(32)19-27(26)34-31(29)40/h5-6,8-15,19,34,40H,4,7,16-18H2,1-3H3,(H,38,39)/b33-30+.

What are the key properties of 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid?

3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid has a molecular weight of 544.63 g/mol, XLogP of 5.50, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 135530285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).