3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]-N-methylpropanamide

C31H32FN5O3 — CID 90852484

IUPAC3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1ccc(/C(=N\c2ccc(C(=O)N3CCN(C)CC3)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C31H32FN5O3/c1-33-27(38)14-5-20-3-6-21(7-4-20)29(28-25-13-10-23(32)19-26(25)35-30(28)39)34-24-11-8-22(9-12-24)31(40)37-17-15-36(2)16-18-37/h3-4,6-13,19,28H,5,14-18H2,1-2H3,(H,33,38)(H,35,39)/b34-29+
InChIKeyPMRDPDPVJIPRCK-RIHQVDFKSA-N
MW541.63 g/mol
LogP3.75
Rot. Bonds7

About 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]-N-methylpropanamide

3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]-N-methylpropanamide (PubChem CID 90852484) has the molecular formula C31H32FN5O3 and a molecular weight of 541.63 g/mol. Its IUPAC name is 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]-N-methylpropanamide
PubChem CID90852484
Molecular FormulaC31H32FN5O3
Molecular Weight541.63 g/mol
Exact Mass541.25
IUPAC Name3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1ccc(/C(=N\c2ccc(C(=O)N3CCN(C)CC3)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C31H32FN5O3/c1-33-27(38)14-5-20-3-6-21(7-4-20)29(28-25-13-10-23(32)19-26(25)35-30(28)39)34-24-11-8-22(9-12-24)31(40)37-17-15-36(2)16-18-37/h3-4,6-13,19,28H,5,14-18H2,1-2H3,(H,33,38)(H,35,39)/b34-29+
InChIKeyPMRDPDPVJIPRCK-RIHQVDFKSA-N
XLogP3.75
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 53.75
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-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]-N-methylpropanamide?
The IUPAC name of 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]-N-methylpropanamide (CID 90852484) is 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]-N-methylpropanamide?
The canonical SMILES for 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]-N-methylpropanamide is CNC(=O)CCc1ccc(/C(=N\c2ccc(C(=O)N3CCN(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-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]-N-methylpropanamide?
The InChIKey is PMRDPDPVJIPRCK-RIHQVDFKSA-N. The full InChI is InChI=1S/C31H32FN5O3/c1-33-27(38)14-5-20-3-6-21(7-4-20)29(28-25-13-10-23(32)19-26(25)35-30(28)39)34-24-11-8-22(9-12-24)31(40)37-17-15-36(2)16-18-37/h3-4,6-13,19,28H,5,14-18H2,1-2H3,(H,33,38)(H,35,39)/b34-29+.
What are the key properties of 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]-N-methylpropanamide?
3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]-N-methylpropanamide has a molecular weight of 541.63 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]-N-methylpropanamide is sourced from PubChem (CID 90852484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).