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

C32H34FN5O4 — CID 90824488

IUPACmethyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(/C(=N\c2ccc(N(C)C(=O)CN3CCN(C)CC3)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C32H34FN5O4/c1-36-14-16-38(17-15-36)20-28(39)37(2)25-11-9-24(10-12-25)34-31(22-6-4-21(5-7-22)18-29(40)42-3)30-26-13-8-23(33)19-27(26)35-32(30)41/h4-13,19,30H,14-18,20H2,1-3H3,(H,35,41)/b34-31+
InChIKeyPVDTWBZRZIAGBM-WUVHBKSUSA-N
MW571.65 g/mol
LogP3.61
Rot. Bonds8

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

methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]acetate (PubChem CID 90824488) has the molecular formula C32H34FN5O4 and a molecular weight of 571.65 g/mol. Its IUPAC name is methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]acetate
PubChem CID90824488
Molecular FormulaC32H34FN5O4
Molecular Weight571.65 g/mol
Exact Mass571.26
IUPAC Namemethyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(/C(=N\c2ccc(N(C)C(=O)CN3CCN(C)CC3)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C32H34FN5O4/c1-36-14-16-38(17-15-36)20-28(39)37(2)25-11-9-24(10-12-25)34-31(22-6-4-21(5-7-22)18-29(40)42-3)30-26-13-8-23(33)19-27(26)35-32(30)41/h4-13,19,30H,14-18,20H2,1-3H3,(H,35,41)/b34-31+
InChIKeyPVDTWBZRZIAGBM-WUVHBKSUSA-N
XLogP3.61
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]acetate (CID 90824488) is methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]acetate is COC(=O)Cc1ccc(/C(=N\c2ccc(N(C)C(=O)CN3CCN(C)CC3)cc2)C2C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]acetate?
The InChIKey is PVDTWBZRZIAGBM-WUVHBKSUSA-N. The full InChI is InChI=1S/C32H34FN5O4/c1-36-14-16-38(17-15-36)20-28(39)37(2)25-11-9-24(10-12-25)34-31(22-6-4-21(5-7-22)18-29(40)42-3)30-26-13-8-23(33)19-27(26)35-32(30)41/h4-13,19,30H,14-18,20H2,1-3H3,(H,35,41)/b34-31+.
What are the key properties of methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]acetate?
methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]acetate has a molecular weight of 571.65 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]acetate is sourced from PubChem (CID 90824488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).