methyl 3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydro-1H-indole-6-carboxylate

C18H17NO4 — CID 141236716

IUPACmethyl 3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydro-1H-indole-6-carboxylate
SMILESCOC(=O)C1=CCC2C(=C1)NC(=O)C2=C(OC)c1ccccc1
InChIInChI=1S/C18H17NO4/c1-22-16(11-6-4-3-5-7-11)15-13-9-8-12(18(21)23-2)10-14(13)19-17(15)20/h3-8,10,13H,9H2,1-2H3,(H,19,20)
InChIKeyJMMIUGLDZCUJOV-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.18
Rot. Bonds3

About methyl 3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydro-1H-indole-6-carboxylate

methyl 3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydro-1H-indole-6-carboxylate (PubChem CID 141236716) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydro-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydro-1H-indole-6-carboxylate
PubChem CID141236716
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl 3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydro-1H-indole-6-carboxylate
SMILESCOC(=O)C1=CCC2C(=C1)NC(=O)C2=C(OC)c1ccccc1
InChIInChI=1S/C18H17NO4/c1-22-16(11-6-4-3-5-7-11)15-13-9-8-12(18(21)23-2)10-14(13)19-17(15)20/h3-8,10,13H,9H2,1-2H3,(H,19,20)
InChIKeyJMMIUGLDZCUJOV-UHFFFAOYSA-N
XLogP2.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Spf-32629A
CID 54687215
[(R)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate
CID 54728544
[(S)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate
CID 54728543
Benzyl 5-acetyl-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 10016767
6-Butyl-4-benzyloxycarbonyl-2-oxo-1,2-dihydropyridine
CID 23352098
methyl (3E)-3-[methoxy(phenyl)methylidene]-2-oxo-5,6-dihydro-1H-indole-6-carboxylate
CID 68198833
ethyl 5-acetyl-6-oxo-2-(2-phenylmethoxyethyl)-1H-pyridine-3-carboxylate
CID 69600785
benzyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 70029006
benzyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91300726
3,6-dimethyl-4-phenylmethoxy-1H-pyridin-2-one;ethane
CID 91397869
Methyl 1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
CID 141236715
3-[methoxy(phenyl)methylidene]-3a,4-dihydro-1H-indol-2-one
CID 141326664

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydro-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydro-1H-indole-6-carboxylate (CID 141236716) is methyl 3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydro-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydro-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydro-1H-indole-6-carboxylate is COC(=O)C1=CCC2C(=C1)NC(=O)C2=C(OC)c1ccccc1.
What is the InChIKey of methyl 3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydro-1H-indole-6-carboxylate?
The InChIKey is JMMIUGLDZCUJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-16(11-6-4-3-5-7-11)15-13-9-8-12(18(21)23-2)10-14(13)19-17(15)20/h3-8,10,13H,9H2,1-2H3,(H,19,20).
What are the key properties of methyl 3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydro-1H-indole-6-carboxylate?
methyl 3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydro-1H-indole-6-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydro-1H-indole-6-carboxylate is sourced from PubChem (CID 141236716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).