1-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one

C17H14N2O4 — CID 5331081

IUPAC1-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one
SMILESCOc1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIInChI=1S/C17H14N2O4/c1-22-9-2-3-14-11(6-9)12(16(20)19-14)7-15-10-4-5-23-17(21)13(10)8-18-15/h2-3,6-8,18H,4-5H2,1H3,(H,19,20)/b12-7-
InChIKeyADERJSHNQMYPEE-GHXNOFRVSA-N
MW310.31 g/mol
LogP2.23
Rot. Bonds2

About 1-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one

1-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one (PubChem CID 5331081) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name1-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one
PubChem CID5331081
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name1-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one
SMILESCOc1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIInChI=1S/C17H14N2O4/c1-22-9-2-3-14-11(6-9)12(16(20)19-14)7-15-10-4-5-23-17(21)13(10)8-18-15/h2-3,6-8,18H,4-5H2,1H3,(H,19,20)/b12-7-
InChIKeyADERJSHNQMYPEE-GHXNOFRVSA-N
XLogP2.23
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Del-22379
CID 11224574
Methyl 5-Hydroxy-1H-Indole-3-Carboxylate
CID 14144546
5-Methoxyindole-3-carbaldehyde
CID 82758
5-(phenylmethoxy)-1H-indole-3-carbaldehyde
CID 81398
2-(1H-indol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 5315108
3-Substituted indolin-2-one 9c
CID 5329136
3-Substituted indolin-2-one 9d
CID 5329137
3-Substituted indolin-2-one 11d
CID 5329141
3-Substituted indolin-2-one 11f
CID 5329143
3-Substituted indolin-2-one 11g
CID 5329144
3-Substituted indolin-2-one 11h
CID 5329145
(3Z)-2-oxo-3-({4-oxo-2H,4H,6H,7H-pyrano[3,4-c]pyrrol-1-yl}methylidene)-2,3-dihydro-1H-indole-5-carboxylic acid
CID 5331086

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
The IUPAC name of 1-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one (CID 5331081) is 1-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one.
What is the SMILES notation for 1-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
The canonical SMILES for 1-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one is COc1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2.
What is the InChIKey of 1-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
The InChIKey is ADERJSHNQMYPEE-GHXNOFRVSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-22-9-2-3-14-11(6-9)12(16(20)19-14)7-15-10-4-5-23-17(21)13(10)8-18-15/h2-3,6-8,18H,4-5H2,1H3,(H,19,20)/b12-7-.
What are the key properties of 1-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
1-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one has a molecular weight of 310.31 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one is sourced from PubChem (CID 5331081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).