methyl 2-[5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate

C18H20FNO6 — CID 57407612

IUPACmethyl 2-[5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)C1(OC(=O)OC(C)(C)C)C(=O)N(C)c2ccc(F)cc21
InChIInChI=1S/C18H20FNO6/c1-10(14(21)24-6)18(26-16(23)25-17(2,3)4)12-9-11(19)7-8-13(12)20(5)15(18)22/h7-9H,1H2,2-6H3
InChIKeyJJKIPGIPYMZCFA-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.68
Rot. Bonds3

About methyl 2-[5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate

methyl 2-[5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate (PubChem CID 57407612) has the molecular formula C18H20FNO6 and a molecular weight of 365.36 g/mol. Its IUPAC name is methyl 2-[5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate
PubChem CID57407612
Molecular FormulaC18H20FNO6
Molecular Weight365.36 g/mol
Exact Mass365.13
IUPAC Namemethyl 2-[5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)C1(OC(=O)OC(C)(C)C)C(=O)N(C)c2ccc(F)cc21
InChIInChI=1S/C18H20FNO6/c1-10(14(21)24-6)18(26-16(23)25-17(2,3)4)12-9-11(19)7-8-13(12)20(5)15(18)22/h7-9H,1H2,2-6H3
InChIKeyJJKIPGIPYMZCFA-UHFFFAOYSA-N
XLogP2.68
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-oxo-3-(2-oxopropyl)-2,3-dihydro-1H-indol-3-yl acetate
CID 3132850
(1-Benzyl-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-acetic acid
CID 3148952
1-Methyl-3'-methylidenespiro[indole-3,5'-oxolane]-2,2'-dione
CID 303989
1-Benzyl-3-(ethoxycarbonylmethyl)-3-hydroxyindolin-2-one
CID 264548
Tert-butyl 5-fluoro-3-(3-methoxy-3-oxoprop-1-en-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindole-1-carboxylate
CID 49793578
Methyl 2-[1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-5-(trifluoromethoxy)indol-3-yl]prop-2-enoate
CID 101573168
(3S)-5-fluoro-3-methoxy-1-methyl-3-phenylindol-2-one
CID 102389183
5-Fluoro-3-methoxy-1-methyl-3-phenylindol-2-one
CID 102476003
(3S)-5-fluoro-3-hydroxy-1-methyl-3-[(2S)-3-oxo-2-phenyl-1,4-dioxan-2-yl]indol-2-one
CID 102587281
7-Fluoro-1-methylspiro[indole-3,2'-oxirane]-2-one
CID 132603447
ethyl (Z)-3-bromo-2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate
CID 134853325
(3S,3'S)-1-benzyl-3'-butyl-3'-(4-fluorophenyl)spiro[indole-3,4'-oxetane]-2,2'-dione
CID 134948972

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate?
The IUPAC name of methyl 2-[5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate (CID 57407612) is methyl 2-[5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate is C=C(C(=O)OC)C1(OC(=O)OC(C)(C)C)C(=O)N(C)c2ccc(F)cc21.
What is the InChIKey of methyl 2-[5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate?
The InChIKey is JJKIPGIPYMZCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO6/c1-10(14(21)24-6)18(26-16(23)25-17(2,3)4)12-9-11(19)7-8-13(12)20(5)15(18)22/h7-9H,1H2,2-6H3.
What are the key properties of methyl 2-[5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate?
methyl 2-[5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate has a molecular weight of 365.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate is sourced from PubChem (CID 57407612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).