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

C30H29FN4O4 — CID 91457758

IUPACmethyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(/C(=N\c2ccc(C(=O)N3CCN(C)CC3)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C30H29FN4O4/c1-34-13-15-35(16-14-34)30(38)21-7-10-23(11-8-21)32-28(20-5-3-19(4-6-20)17-26(36)39-2)27-24-12-9-22(31)18-25(24)33-29(27)37/h3-12,18,27H,13-17H2,1-2H3,(H,33,37)/b32-28+
InChIKeyZEBOCESLRJUFGG-VEWQFJOQSA-N
MW528.58 g/mol
LogP3.79
Rot. Bonds6

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

methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]acetate (PubChem CID 91457758) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]acetate
PubChem CID91457758
Molecular FormulaC30H29FN4O4
Molecular Weight528.58 g/mol
Exact Mass528.22
IUPAC Namemethyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(/C(=N\c2ccc(C(=O)N3CCN(C)CC3)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C30H29FN4O4/c1-34-13-15-35(16-14-34)30(38)21-7-10-23(11-8-21)32-28(20-5-3-19(4-6-20)17-26(36)39-2)27-24-12-9-22(31)18-25(24)33-29(27)37/h3-12,18,27H,13-17H2,1-2H3,(H,33,37)/b32-28+
InChIKeyZEBOCESLRJUFGG-VEWQFJOQSA-N
XLogP3.79
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate
CID 91469207
3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
CID 90817465
methyl 3-[N-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91077232
methyl 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate
CID 91356532
N-[4-[[2,3-dihydro-1-benzofuran-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
CID 91089748
3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91495589
N-[4-[[[4-(aminomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
CID 91492392
methyl 3-[N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91548858
3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
CID 90822103
N-butyl-N-methyl-3-[N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 123891987
methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 91483977
methyl 3-[N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91215946

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]acetate (CID 91457758) is methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]acetate is COC(=O)Cc1ccc(/C(=N\c2ccc(C(=O)N3CCN(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-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]acetate?
The InChIKey is ZEBOCESLRJUFGG-VEWQFJOQSA-N. The full InChI is InChI=1S/C30H29FN4O4/c1-34-13-15-35(16-14-34)30(38)21-7-10-23(11-8-21)32-28(20-5-3-19(4-6-20)17-26(36)39-2)27-24-12-9-22(31)18-25(24)33-29(27)37/h3-12,18,27H,13-17H2,1-2H3,(H,33,37)/b32-28+.
What are the key properties of methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]acetate?
methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]acetate has a molecular weight of 528.58 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]acetate is sourced from PubChem (CID 91457758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).