methyl 2-methyl-5-[2-oxo-3-(1-phenylethylidene)indol-1-yl]benzoate

C25H21NO3 — CID 75601704

IUPACmethyl 2-methyl-5-[2-oxo-3-(1-phenylethylidene)indol-1-yl]benzoate
SMILESCOC(=O)c1cc(N2C(=O)C(=C(C)c3ccccc3)c3ccccc32)ccc1C
InChIInChI=1S/C25H21NO3/c1-16-13-14-19(15-21(16)25(28)29-3)26-22-12-8-7-11-20(22)23(24(26)27)17(2)18-9-5-4-6-10-18/h4-15H,1-3H3
InChIKeyBNGBGQDDGXASEO-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.39
Rot. Bonds3

About methyl 2-methyl-5-[2-oxo-3-(1-phenylethylidene)indol-1-yl]benzoate

methyl 2-methyl-5-[2-oxo-3-(1-phenylethylidene)indol-1-yl]benzoate (PubChem CID 75601704) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 2-methyl-5-[2-oxo-3-(1-phenylethylidene)indol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[2-oxo-3-(1-phenylethylidene)indol-1-yl]benzoate
PubChem CID75601704
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Namemethyl 2-methyl-5-[2-oxo-3-(1-phenylethylidene)indol-1-yl]benzoate
SMILESCOC(=O)c1cc(N2C(=O)C(=C(C)c3ccccc3)c3ccccc32)ccc1C
InChIInChI=1S/C25H21NO3/c1-16-13-14-19(15-21(16)25(28)29-3)26-22-12-8-7-11-20(22)23(24(26)27)17(2)18-9-5-4-6-10-18/h4-15H,1-3H3
InChIKeyBNGBGQDDGXASEO-UHFFFAOYSA-N
XLogP5.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.39
H-Bond Donors ≤ 50
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

2-[(3E)-2-oxo-3-(1-phenylethylidene)indol-1-yl]acetic acid
CID 58201658
[2-oxo-3-(1-phenylethylidene)indol-1-yl]methyl acetate
CID 175276403
methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate
CID 168517112
methyl 3-acetylazulene-1-carboxylate
CID 11241652
(3E)-3-[1-(dimethylamino)ethylidene]-1-(3-fluoro-4-methoxyphenyl)indol-2-one
CID 22154432
dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate
CID 174705944
methyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate
CID 67632360
[(2-oxo-1-phenylindol-3-ylidene)amino] 2-methylbenzoate
CID 1488576
methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate
CID 67036239
methyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841263
4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98070856

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[2-oxo-3-(1-phenylethylidene)indol-1-yl]benzoate?
The IUPAC name of methyl 2-methyl-5-[2-oxo-3-(1-phenylethylidene)indol-1-yl]benzoate (CID 75601704) is methyl 2-methyl-5-[2-oxo-3-(1-phenylethylidene)indol-1-yl]benzoate.
What is the SMILES notation for methyl 2-methyl-5-[2-oxo-3-(1-phenylethylidene)indol-1-yl]benzoate?
The canonical SMILES for methyl 2-methyl-5-[2-oxo-3-(1-phenylethylidene)indol-1-yl]benzoate is COC(=O)c1cc(N2C(=O)C(=C(C)c3ccccc3)c3ccccc32)ccc1C.
What is the InChIKey of methyl 2-methyl-5-[2-oxo-3-(1-phenylethylidene)indol-1-yl]benzoate?
The InChIKey is BNGBGQDDGXASEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c1-16-13-14-19(15-21(16)25(28)29-3)26-22-12-8-7-11-20(22)23(24(26)27)17(2)18-9-5-4-6-10-18/h4-15H,1-3H3.
What are the key properties of methyl 2-methyl-5-[2-oxo-3-(1-phenylethylidene)indol-1-yl]benzoate?
methyl 2-methyl-5-[2-oxo-3-(1-phenylethylidene)indol-1-yl]benzoate has a molecular weight of 383.45 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[2-oxo-3-(1-phenylethylidene)indol-1-yl]benzoate is sourced from PubChem (CID 75601704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).