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

C22H22ClNO4 — CID 57113292

IUPACethyl 2-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C=C2C(=O)Nc3ccc(CCCl)cc32)oc2c1CCCC2
InChIInChI=1S/C22H22ClNO4/c1-2-27-22(26)20-14-5-3-4-6-18(14)28-19(20)12-16-15-11-13(9-10-23)7-8-17(15)24-21(16)25/h7-8,11-12H,2-6,9-10H2,1H3,(H,24,25)
InChIKeyNJFWMWLPICOGSJ-UHFFFAOYSA-N
MW399.87 g/mol
LogP4.61
Rot. Bonds5

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

ethyl 2-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (PubChem CID 57113292) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is ethyl 2-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
PubChem CID57113292
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Nameethyl 2-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C=C2C(=O)Nc3ccc(CCCl)cc32)oc2c1CCCC2
InChIInChI=1S/C22H22ClNO4/c1-2-27-22(26)20-14-5-3-4-6-18(14)28-19(20)12-16-15-11-13(9-10-23)7-8-17(15)24-21(16)25/h7-8,11-12H,2-6,9-10H2,1H3,(H,24,25)
InChIKeyNJFWMWLPICOGSJ-UHFFFAOYSA-N
XLogP4.61
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one
CID 57129320
methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate
CID 57159961
5-(2-chloroethyl)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 57001674
5-amino-3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
CID 57195875
5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
CID 56993073
5-(2-chloroethyl)-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one
CID 56984456
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
[2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate
CID 57037728
3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-(2-piperidin-1-ylethyl)-1H-indol-2-one
CID 57203463
3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
CID 57163442
5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 57299624

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (CID 57113292) is ethyl 2-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C=C2C(=O)Nc3ccc(CCCl)cc32)oc2c1CCCC2.
What is the InChIKey of ethyl 2-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The InChIKey is NJFWMWLPICOGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-2-27-22(26)20-14-5-3-4-6-18(14)28-19(20)12-16-15-11-13(9-10-23)7-8-17(15)24-21(16)25/h7-8,11-12H,2-6,9-10H2,1H3,(H,24,25).
What are the key properties of ethyl 2-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
ethyl 2-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate has a molecular weight of 399.87 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 57113292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).