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

C33H37FN6O3 — CID 90725046

IUPAC3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1ccc(/C(=N\c2ccc(N(C)C(=O)CN3CCN(C)CC3)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C33H37FN6O3/c1-35-29(41)15-6-22-4-7-23(8-5-22)32(31-27-14-9-24(34)20-28(27)37-33(31)43)36-25-10-12-26(13-11-25)39(3)30(42)21-40-18-16-38(2)17-19-40/h4-5,7-14,20,31H,6,15-19,21H2,1-3H3,(H,35,41)(H,37,43)/b36-32+
InChIKeyGQWOGHVTIVOONL-WIKZRCHHSA-N
MW584.70 g/mol
LogP3.57
Rot. Bonds9

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

3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]-N-methylpropanamide (PubChem CID 90725046) has the molecular formula C33H37FN6O3 and a molecular weight of 584.70 g/mol. Its IUPAC name is 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]-N-methylpropanamide
PubChem CID90725046
Molecular FormulaC33H37FN6O3
Molecular Weight584.70 g/mol
Exact Mass584.29
IUPAC Name3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1ccc(/C(=N\c2ccc(N(C)C(=O)CN3CCN(C)CC3)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C33H37FN6O3/c1-35-29(41)15-6-22-4-7-23(8-5-22)32(31-27-14-9-24(34)20-28(27)37-33(31)43)36-25-10-12-26(13-11-25)39(3)30(42)21-40-18-16-38(2)17-19-40/h4-5,7-14,20,31H,6,15-19,21H2,1-3H3,(H,35,41)(H,37,43)/b36-32+
InChIKeyGQWOGHVTIVOONL-WIKZRCHHSA-N
XLogP3.57
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]-N-methylpropanamide?
The IUPAC name of 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]-N-methylpropanamide (CID 90725046) is 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]-N-methylpropanamide.
What is the SMILES notation for 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]-N-methylpropanamide?
The canonical SMILES for 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]-N-methylpropanamide is CNC(=O)CCc1ccc(/C(=N\c2ccc(N(C)C(=O)CN3CCN(C)CC3)cc2)C2C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]-N-methylpropanamide?
The InChIKey is GQWOGHVTIVOONL-WIKZRCHHSA-N. The full InChI is InChI=1S/C33H37FN6O3/c1-35-29(41)15-6-22-4-7-23(8-5-22)32(31-27-14-9-24(34)20-28(27)37-33(31)43)36-25-10-12-26(13-11-25)39(3)30(42)21-40-18-16-38(2)17-19-40/h4-5,7-14,20,31H,6,15-19,21H2,1-3H3,(H,35,41)(H,37,43)/b36-32+.
What are the key properties of 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]-N-methylpropanamide?
3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]-N-methylpropanamide has a molecular weight of 584.70 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]-N-methylpropanamide is sourced from PubChem (CID 90725046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).