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

C30H33FN4O3 — CID 91297373

IUPAC3-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
SMILESCN(C)CCN(C)Cc1ccc(/N=C(\c2cccc(CCC(=O)O)c2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C30H33FN4O3/c1-34(2)15-16-35(3)19-21-7-11-24(12-8-21)32-29(22-6-4-5-20(17-22)9-14-27(36)37)28-25-13-10-23(31)18-26(25)33-30(28)38/h4-8,10-13,17-18,28H,9,14-16,19H2,1-3H3,(H,33,38)(H,36,37)/b32-29+
InChIKeyPGGIEDBFZUGSGZ-UUDCSCGESA-N
MW516.62 g/mol
LogP4.69
Rot. Bonds11

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

3-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (PubChem CID 91297373) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is 3-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
PubChem CID91297373
Molecular FormulaC30H33FN4O3
Molecular Weight516.62 g/mol
Exact Mass516.25
IUPAC Name3-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
SMILESCN(C)CCN(C)Cc1ccc(/N=C(\c2cccc(CCC(=O)O)c2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C30H33FN4O3/c1-34(2)15-16-35(3)19-21-7-11-24(12-8-21)32-29(22-6-4-5-20(17-22)9-14-27(36)37)28-25-13-10-23(31)18-26(25)33-30(28)38/h4-8,10-13,17-18,28H,9,14-16,19H2,1-3H3,(H,33,38)(H,36,37)/b32-29+
InChIKeyPGGIEDBFZUGSGZ-UUDCSCGESA-N
XLogP4.69
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (CID 91297373) is 3-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is CN(C)CCN(C)Cc1ccc(/N=C(\c2cccc(CCC(=O)O)c2)C2C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of 3-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The InChIKey is PGGIEDBFZUGSGZ-UUDCSCGESA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-34(2)15-16-35(3)19-21-7-11-24(12-8-21)32-29(22-6-4-5-20(17-22)9-14-27(36)37)28-25-13-10-23(31)18-26(25)33-30(28)38/h4-8,10-13,17-18,28H,9,14-16,19H2,1-3H3,(H,33,38)(H,36,37)/b32-29+.
What are the key properties of 3-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
3-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid has a molecular weight of 516.62 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 91297373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).