2-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carbonitrile

C20H18N2O4 — CID 57200109

IUPAC2-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carbonitrile
SMILESCOc1cc2c(cc1OC)C(=Cc1oc3c(c1C#N)CCCC3)C(=O)N2
InChIInChI=1S/C20H18N2O4/c1-24-18-7-12-13(20(23)22-15(12)9-19(18)25-2)8-17-14(10-21)11-5-3-4-6-16(11)26-17/h7-9H,3-6H2,1-2H3,(H,22,23)
InChIKeyYHTLYAIEBQDVAC-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.54
Rot. Bonds3

About 2-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carbonitrile

2-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carbonitrile (PubChem CID 57200109) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carbonitrile.

Molecular Properties

Compound Name2-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carbonitrile
PubChem CID57200109
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carbonitrile
SMILESCOc1cc2c(cc1OC)C(=Cc1oc3c(c1C#N)CCCC3)C(=O)N2
InChIInChI=1S/C20H18N2O4/c1-24-18-7-12-13(20(23)22-15(12)9-19(18)25-2)8-17-14(10-21)11-5-3-4-6-16(11)26-17/h7-9H,3-6H2,1-2H3,(H,22,23)
InChIKeyYHTLYAIEBQDVAC-UHFFFAOYSA-N
XLogP3.54
TPSA84.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethoxy-3-[(3-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57284016
5-amino-3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
CID 57195875
3-[(4,4-dimethyl-1,5,6,7-tetrahydroindol-2-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 57168808
methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate
CID 57159961
3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-iodo-1H-indol-2-one
CID 57153956
5-amino-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one
CID 57015297
5,6-dimethoxy-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57277702
3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
CID 57163442
ethyl 2-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 57113292
5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one
CID 57129320
3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3777776
5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
CID 56993073

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carbonitrile?
The IUPAC name of 2-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carbonitrile (CID 57200109) is 2-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carbonitrile.
What is the SMILES notation for 2-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carbonitrile?
The canonical SMILES for 2-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carbonitrile is COc1cc2c(cc1OC)C(=Cc1oc3c(c1C#N)CCCC3)C(=O)N2.
What is the InChIKey of 2-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carbonitrile?
The InChIKey is YHTLYAIEBQDVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-24-18-7-12-13(20(23)22-15(12)9-19(18)25-2)8-17-14(10-21)11-5-3-4-6-16(11)26-17/h7-9H,3-6H2,1-2H3,(H,22,23).
What are the key properties of 2-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carbonitrile?
2-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carbonitrile has a molecular weight of 350.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carbonitrile is sourced from PubChem (CID 57200109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).