methyl 2-[1-(4-acetylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate

C21H23NO4 — CID 35338882

IUPACmethyl 2-[1-(4-acetylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate
SMILESCOC(=O)Cc1cc2c(n1-c1ccc(C(C)=O)cc1)CC(C)(C)CC2=O
InChIInChI=1S/C21H23NO4/c1-13(23)14-5-7-15(8-6-14)22-16(10-20(25)26-4)9-17-18(22)11-21(2,3)12-19(17)24/h5-9H,10-12H2,1-4H3
InChIKeyNYDSJNNIKWTRQW-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.55
Rot. Bonds4

About methyl 2-[1-(4-acetylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate

methyl 2-[1-(4-acetylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate (PubChem CID 35338882) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 2-[1-(4-acetylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-acetylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate
PubChem CID35338882
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 2-[1-(4-acetylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate
SMILESCOC(=O)Cc1cc2c(n1-c1ccc(C(C)=O)cc1)CC(C)(C)CC2=O
InChIInChI=1S/C21H23NO4/c1-13(23)14-5-7-15(8-6-14)22-16(10-20(25)26-4)9-17-18(22)11-21(2,3)12-19(17)24/h5-9H,10-12H2,1-4H3
InChIKeyNYDSJNNIKWTRQW-UHFFFAOYSA-N
XLogP3.55
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-acetylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate?
The IUPAC name of methyl 2-[1-(4-acetylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate (CID 35338882) is methyl 2-[1-(4-acetylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-acetylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-acetylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate is COC(=O)Cc1cc2c(n1-c1ccc(C(C)=O)cc1)CC(C)(C)CC2=O.
What is the InChIKey of methyl 2-[1-(4-acetylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate?
The InChIKey is NYDSJNNIKWTRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13(23)14-5-7-15(8-6-14)22-16(10-20(25)26-4)9-17-18(22)11-21(2,3)12-19(17)24/h5-9H,10-12H2,1-4H3.
What are the key properties of methyl 2-[1-(4-acetylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate?
methyl 2-[1-(4-acetylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate has a molecular weight of 353.42 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-acetylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate is sourced from PubChem (CID 35338882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).