methyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate

C21H17NO6 — CID 122673262

IUPACmethyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C(C)=O)C(=O)C2=C(OC(C)=O)c1ccccc1
InChIInChI=1S/C21H17NO6/c1-12(23)22-17-11-15(21(26)27-3)9-10-16(17)18(20(22)25)19(28-13(2)24)14-7-5-4-6-8-14/h4-11H,1-3H3
InChIKeyMHDSKUSWKNDEDI-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.80
Rot. Bonds3

About methyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate

methyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate (PubChem CID 122673262) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is methyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate
PubChem CID122673262
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Namemethyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C(C)=O)C(=O)C2=C(OC(C)=O)c1ccccc1
InChIInChI=1S/C21H17NO6/c1-12(23)22-17-11-15(21(26)27-3)9-10-16(17)18(20(22)25)19(28-13(2)24)14-7-5-4-6-8-14/h4-11H,1-3H3
InChIKeyMHDSKUSWKNDEDI-UHFFFAOYSA-N
XLogP2.80
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 1-acetyl-3-[[3-(3-ethoxy-3-oxopropyl)phenyl]-methoxymethylidene]-2-oxoindole-6-carboxylate
CID 67454207
(3E)-1-acetyl-6-fluoro-3-[(4-iodophenyl)-methoxymethylidene]indol-2-one
CID 68676430
methyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate
CID 139915806
acetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
CID 126506600
(3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one
CID 15429277
methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
CID 90209517
N-[[3-[(E)-(1-acetyl-6-fluoro-2-oxoindol-3-ylidene)-methoxymethyl]phenyl]methyl]acetamide
CID 68678315
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
(3Z)-1-acetyl-3-[methoxy-(2-methylphenyl)methylidene]-5-prop-1-en-2-ylindol-2-one
CID 146983127
(3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one
CID 21084618
methyl (1E)-3-(2-aminoacetyl)-1-[methoxy(phenyl)methylidene]-2-oxo-3H-indene-5-carboxylate
CID 163918965
methyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate
CID 178078542

Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate?
The IUPAC name of methyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate (CID 122673262) is methyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate.
What is the SMILES notation for methyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate?
The canonical SMILES for methyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate is COC(=O)c1ccc2c(c1)N(C(C)=O)C(=O)C2=C(OC(C)=O)c1ccccc1.
What is the InChIKey of methyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate?
The InChIKey is MHDSKUSWKNDEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6/c1-12(23)22-17-11-15(21(26)27-3)9-10-16(17)18(20(22)25)19(28-13(2)24)14-7-5-4-6-8-14/h4-11H,1-3H3.
What are the key properties of methyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate?
methyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate is sourced from PubChem (CID 122673262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).