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

C33H30FN3O3 — CID 91471668

IUPAC3-[4-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
SMILESCN(Cc1ccccc1)Cc1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C33H30FN3O3/c1-37(20-23-5-3-2-4-6-23)21-24-9-15-27(16-10-24)35-32(25-12-7-22(8-13-25)11-18-30(38)39)31-28-17-14-26(34)19-29(28)36-33(31)40/h2-10,12-17,19,31H,11,18,20-21H2,1H3,(H,36,40)(H,38,39)/b35-32+
InChIKeyFDEJARBBYSHFKD-LVYIWIAJSA-N
MW535.62 g/mol
LogP6.33
Rot. Bonds10

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

3-[4-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (PubChem CID 91471668) has the molecular formula C33H30FN3O3 and a molecular weight of 535.62 g/mol. Its IUPAC name is 3-[4-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
PubChem CID91471668
Molecular FormulaC33H30FN3O3
Molecular Weight535.62 g/mol
Exact Mass535.23
IUPAC Name3-[4-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
SMILESCN(Cc1ccccc1)Cc1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C33H30FN3O3/c1-37(20-23-5-3-2-4-6-23)21-24-9-15-27(16-10-24)35-32(25-12-7-22(8-13-25)11-18-30(38)39)31-28-17-14-26(34)19-29(28)36-33(31)40/h2-10,12-17,19,31H,11,18,20-21H2,1H3,(H,36,40)(H,38,39)/b35-32+
InChIKeyFDEJARBBYSHFKD-LVYIWIAJSA-N
XLogP6.33
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 56.33
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-[[benzyl(methyl)amino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (CID 91471668) is 3-[4-[N-[4-[[benzyl(methyl)amino]methyl]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-[[benzyl(methyl)amino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is CN(Cc1ccccc1)Cc1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)C2C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of 3-[4-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The InChIKey is FDEJARBBYSHFKD-LVYIWIAJSA-N. The full InChI is InChI=1S/C33H30FN3O3/c1-37(20-23-5-3-2-4-6-23)21-24-9-15-27(16-10-24)35-32(25-12-7-22(8-13-25)11-18-30(38)39)31-28-17-14-26(34)19-29(28)36-33(31)40/h2-10,12-17,19,31H,11,18,20-21H2,1H3,(H,36,40)(H,38,39)/b35-32+.
What are the key properties of 3-[4-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
3-[4-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid has a molecular weight of 535.62 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 91471668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).