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

C24H19NO3 — CID 54053046

IUPACmethyl 4-[5-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)ccc2C=C2C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C24H19NO3/c1-15-7-8-18(14-21-19-5-3-4-6-22(19)25-23(21)26)20(13-15)16-9-11-17(12-10-16)24(27)28-2/h3-14H,1-2H3,(H,25,26)
InChIKeyLUHFZJIZQWHGID-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.94
Rot. Bonds3

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

methyl 4-[5-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]phenyl]benzoate (PubChem CID 54053046) has the molecular formula C24H19NO3 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl 4-[5-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]phenyl]benzoate
PubChem CID54053046
Molecular FormulaC24H19NO3
Molecular Weight369.42 g/mol
Exact Mass369.14
IUPAC Namemethyl 4-[5-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)ccc2C=C2C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C24H19NO3/c1-15-7-8-18(14-21-19-5-3-4-6-22(19)25-23(21)26)20(13-15)16-9-11-17(12-10-16)24(27)28-2/h3-14H,1-2H3,(H,25,26)
InChIKeyLUHFZJIZQWHGID-UHFFFAOYSA-N
XLogP4.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
3-(azulen-1-ylmethylidene)-1H-indol-2-one
CID 57390079
methyl 3-[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 66772507
methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate
CID 73018720
(3E)-3-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-indol-2-one
CID 112979013
(3Z)-3-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1H-indol-2-one
CID 126124105
methyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
CID 58662761
methyl 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-2-oxo-1H-indole-6-carboxylate
CID 73009360
(3E)-3-[[4-(methoxyamino)phenyl]methylidene]-1H-indol-2-one
CID 134593398
(3E)-3-[(2-fluorophenyl)methylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide;(3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylic acid;methyl (3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
CID 160503418
(3Z)-3-phenacylidene-1H-indol-2-one
CID 682362

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]phenyl]benzoate?
The IUPAC name of methyl 4-[5-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]phenyl]benzoate (CID 54053046) is methyl 4-[5-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[5-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[5-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]phenyl]benzoate is COC(=O)c1ccc(-c2cc(C)ccc2C=C2C(=O)Nc3ccccc32)cc1.
What is the InChIKey of methyl 4-[5-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]phenyl]benzoate?
The InChIKey is LUHFZJIZQWHGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO3/c1-15-7-8-18(14-21-19-5-3-4-6-22(19)25-23(21)26)20(13-15)16-9-11-17(12-10-16)24(27)28-2/h3-14H,1-2H3,(H,25,26).
What are the key properties of methyl 4-[5-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]phenyl]benzoate?
methyl 4-[5-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]phenyl]benzoate has a molecular weight of 369.42 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]phenyl]benzoate is sourced from PubChem (CID 54053046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).