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

C19H17NO3 — CID 175276403

IUPAC[2-oxo-3-(1-phenylethylidene)indol-1-yl]methyl acetate
SMILESCC(=O)OCN1C(=O)C(=C(C)c2ccccc2)c2ccccc21
InChIInChI=1S/C19H17NO3/c1-13(15-8-4-3-5-9-15)18-16-10-6-7-11-17(16)20(19(18)22)12-23-14(2)21/h3-11H,12H2,1-2H3
InChIKeyRMLPSWQYLDXZNT-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.48
Rot. Bonds3

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

[2-oxo-3-(1-phenylethylidene)indol-1-yl]methyl acetate (PubChem CID 175276403) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is [2-oxo-3-(1-phenylethylidene)indol-1-yl]methyl acetate.

Molecular Properties

Compound Name[2-oxo-3-(1-phenylethylidene)indol-1-yl]methyl acetate
PubChem CID175276403
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name[2-oxo-3-(1-phenylethylidene)indol-1-yl]methyl acetate
SMILESCC(=O)OCN1C(=O)C(=C(C)c2ccccc2)c2ccccc21
InChIInChI=1S/C19H17NO3/c1-13(15-8-4-3-5-9-15)18-16-10-6-7-11-17(16)20(19(18)22)12-23-14(2)21/h3-11H,12H2,1-2H3
InChIKeyRMLPSWQYLDXZNT-UHFFFAOYSA-N
XLogP3.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.48
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
benzyl 2-[(3E)-3-[1-(3,4-dichlorophenyl)ethylidene]-2-oxoindol-1-yl]acetate
CID 10456510
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
methyl 2-methyl-5-[2-oxo-3-(1-phenylethylidene)indol-1-yl]benzoate
CID 75601704
(2',5'-dioxospiro[fluorene-9,4'-imidazolidine]-1'-yl)methyl acetate;3'-(methoxymethyl)spiro[fluorene-9,5'-imidazolidine]-2',4'-dione
CID 161164052
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
(3-oxo-1H-isoindol-2-yl)methyl acetate
CID 23274019
(3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one
CID 15429277
[(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate
CID 10083311
diphenylmethanimine;ethyl acetate
CID 174383582
methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602563
methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate
CID 67036239

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1-phenylethylidene)indol-1-yl]methyl acetate?
The IUPAC name of [2-oxo-3-(1-phenylethylidene)indol-1-yl]methyl acetate (CID 175276403) is [2-oxo-3-(1-phenylethylidene)indol-1-yl]methyl acetate.
What is the SMILES notation for [2-oxo-3-(1-phenylethylidene)indol-1-yl]methyl acetate?
The canonical SMILES for [2-oxo-3-(1-phenylethylidene)indol-1-yl]methyl acetate is CC(=O)OCN1C(=O)C(=C(C)c2ccccc2)c2ccccc21.
What is the InChIKey of [2-oxo-3-(1-phenylethylidene)indol-1-yl]methyl acetate?
The InChIKey is RMLPSWQYLDXZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-13(15-8-4-3-5-9-15)18-16-10-6-7-11-17(16)20(19(18)22)12-23-14(2)21/h3-11H,12H2,1-2H3.
What are the key properties of [2-oxo-3-(1-phenylethylidene)indol-1-yl]methyl acetate?
[2-oxo-3-(1-phenylethylidene)indol-1-yl]methyl acetate has a molecular weight of 307.35 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1-phenylethylidene)indol-1-yl]methyl acetate is sourced from PubChem (CID 175276403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).