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

C27H24FN3O4 — CID 90746211

IUPAC3-[4-[N-[4-[acetyl(methyl)amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
SMILESCC(=O)N(C)c1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C27H24FN3O4/c1-16(32)31(2)21-11-9-20(10-12-21)29-26(18-6-3-17(4-7-18)5-14-24(33)34)25-22-13-8-19(28)15-23(22)30-27(25)35/h3-4,6-13,15,25H,5,14H2,1-2H3,(H,30,35)(H,33,34)/b29-26+
InChIKeyACIRGBJDZOAWKV-PBBVDAKRSA-N
MW473.50 g/mol
LogP4.68
Rot. Bonds7

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

3-[4-[N-[4-[acetyl(methyl)amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (PubChem CID 90746211) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is 3-[4-[N-[4-[acetyl(methyl)amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[N-[4-[acetyl(methyl)amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
PubChem CID90746211
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Name3-[4-[N-[4-[acetyl(methyl)amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
SMILESCC(=O)N(C)c1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C27H24FN3O4/c1-16(32)31(2)21-11-9-20(10-12-21)29-26(18-6-3-17(4-7-18)5-14-24(33)34)25-22-13-8-19(28)15-23(22)30-27(25)35/h3-4,6-13,15,25H,5,14H2,1-2H3,(H,30,35)(H,33,34)/b29-26+
InChIKeyACIRGBJDZOAWKV-PBBVDAKRSA-N
XLogP4.68
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-[4-[acetyl(methyl)amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[N-[4-[acetyl(methyl)amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (CID 90746211) is 3-[4-[N-[4-[acetyl(methyl)amino]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-[acetyl(methyl)amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[N-[4-[acetyl(methyl)amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is 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-[acetyl(methyl)amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The InChIKey is ACIRGBJDZOAWKV-PBBVDAKRSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-16(32)31(2)21-11-9-20(10-12-21)29-26(18-6-3-17(4-7-18)5-14-24(33)34)25-22-13-8-19(28)15-23(22)30-27(25)35/h3-4,6-13,15,25H,5,14H2,1-2H3,(H,30,35)(H,33,34)/b29-26+.
What are the key properties of 3-[4-[N-[4-[acetyl(methyl)amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
3-[4-[N-[4-[acetyl(methyl)amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid has a molecular weight of 473.50 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-[4-[acetyl(methyl)amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 90746211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).