methyl 3-[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate

C22H17NO4 — CID 66772507

IUPACmethyl 3-[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(C)c(/C=C3\C(=O)Nc4ccccc43)o2)c1
InChIInChI=1S/C22H17NO4/c1-13-10-20(14-6-5-7-15(11-14)22(25)26-2)27-19(13)12-17-16-8-3-4-9-18(16)23-21(17)24/h3-12H,1-2H3,(H,23,24)/b17-12-
InChIKeyCWOMNZUHHHOMFQ-ATVHPVEESA-N
MW359.38 g/mol
LogP4.53
Rot. Bonds3

About methyl 3-[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate

methyl 3-[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 66772507) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is methyl 3-[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
PubChem CID66772507
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Namemethyl 3-[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(C)c(/C=C3\C(=O)Nc4ccccc43)o2)c1
InChIInChI=1S/C22H17NO4/c1-13-10-20(14-6-5-7-15(11-14)22(25)26-2)27-19(13)12-17-16-8-3-4-9-18(16)23-21(17)24/h3-12H,1-2H3,(H,23,24)/b17-12-
InChIKeyCWOMNZUHHHOMFQ-ATVHPVEESA-N
XLogP4.53
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 6532942
methyl 4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 4963846
methyl 4-[5-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]phenyl]benzoate
CID 54053046
methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126396802
methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate
CID 59190203
methyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
CID 58662761
methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate
CID 57159961
methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate
CID 73018720
methyl 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-2-oxo-1H-indole-6-carboxylate
CID 73009360
(3E)-3-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-indol-2-one
CID 112979013
methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 87194649
[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl benzoate
CID 46916911

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 3-[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate (CID 66772507) is methyl 3-[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 3-[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2cc(C)c(/C=C3\C(=O)Nc4ccccc43)o2)c1.
What is the InChIKey of methyl 3-[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is CWOMNZUHHHOMFQ-ATVHPVEESA-N. The full InChI is InChI=1S/C22H17NO4/c1-13-10-20(14-6-5-7-15(11-14)22(25)26-2)27-19(13)12-17-16-8-3-4-9-18(16)23-21(17)24/h3-12H,1-2H3,(H,23,24)/b17-12-.
What are the key properties of methyl 3-[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate?
methyl 3-[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 359.38 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 66772507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).