methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate

C21H21NO4 — CID 57159961

IUPACmethyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate
SMILESCCc1c(C=C2C(=O)Nc3ccc(C(=O)OC)cc32)oc2c1CCCC2
InChIInChI=1S/C21H21NO4/c1-3-13-14-6-4-5-7-18(14)26-19(13)11-16-15-10-12(21(24)25-2)8-9-17(15)22-20(16)23/h8-11H,3-7H2,1-2H3,(H,22,23)
InChIKeySSCYRIYODKJDMB-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.00
Rot. Bonds3

About methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate

methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate (PubChem CID 57159961) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate
PubChem CID57159961
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namemethyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate
SMILESCCc1c(C=C2C(=O)Nc3ccc(C(=O)OC)cc32)oc2c1CCCC2
InChIInChI=1S/C21H21NO4/c1-3-13-14-6-4-5-7-18(14)26-19(13)11-16-15-10-12(21(24)25-2)8-9-17(15)22-20(16)23/h8-11H,3-7H2,1-2H3,(H,22,23)
InChIKeySSCYRIYODKJDMB-UHFFFAOYSA-N
XLogP4.00
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate with MolForge

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Related Compounds

3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-iodo-1H-indol-2-one
CID 57153956
N-[3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-4-formylbenzamide
CID 57117414
3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
CID 57163442
methyl 4-[[3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-1H-indol-5-yl]carbamoyl]benzoate
CID 57054222
5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
CID 56993073
5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one
CID 57129320
ethyl 2-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 57113292
3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-methyl-1H-indol-2-one
CID 57136209
2-oxo-3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indole-5-carboxylic acid
CID 57188893
3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-1H-indol-2-one
CID 57130110
methyl 3-(dimethylaminomethylidene)-2-oxo-1H-indole-5-carboxylate
CID 54389733
5-amino-3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
CID 57195875

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate (CID 57159961) is methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate is CCc1c(C=C2C(=O)Nc3ccc(C(=O)OC)cc32)oc2c1CCCC2.
What is the InChIKey of methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate?
The InChIKey is SSCYRIYODKJDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-3-13-14-6-4-5-7-18(14)26-19(13)11-16-15-10-12(21(24)25-2)8-9-17(15)22-20(16)23/h8-11H,3-7H2,1-2H3,(H,22,23).
What are the key properties of methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate?
methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate is sourced from PubChem (CID 57159961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).