methyl 2-[1-(3,5-dimethylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate

C21H25NO3 — CID 35338859

IUPACmethyl 2-[1-(3,5-dimethylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate
SMILESCOC(=O)Cc1cc2c(n1-c1cc(C)cc(C)c1)CC(C)(C)CC2=O
InChIInChI=1S/C21H25NO3/c1-13-6-14(2)8-15(7-13)22-16(10-20(24)25-5)9-17-18(22)11-21(3,4)12-19(17)23/h6-9H,10-12H2,1-5H3
InChIKeyGRTJKKGKBCFETK-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.96
Rot. Bonds3

About methyl 2-[1-(3,5-dimethylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate

methyl 2-[1-(3,5-dimethylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate (PubChem CID 35338859) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 2-[1-(3,5-dimethylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3,5-dimethylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate
PubChem CID35338859
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namemethyl 2-[1-(3,5-dimethylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate
SMILESCOC(=O)Cc1cc2c(n1-c1cc(C)cc(C)c1)CC(C)(C)CC2=O
InChIInChI=1S/C21H25NO3/c1-13-6-14(2)8-15(7-13)22-16(10-20(24)25-5)9-17-18(22)11-21(3,4)12-19(17)23/h6-9H,10-12H2,1-5H3
InChIKeyGRTJKKGKBCFETK-UHFFFAOYSA-N
XLogP3.96
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,5-dimethylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate?
The IUPAC name of methyl 2-[1-(3,5-dimethylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate (CID 35338859) is methyl 2-[1-(3,5-dimethylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(3,5-dimethylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(3,5-dimethylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate is COC(=O)Cc1cc2c(n1-c1cc(C)cc(C)c1)CC(C)(C)CC2=O.
What is the InChIKey of methyl 2-[1-(3,5-dimethylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate?
The InChIKey is GRTJKKGKBCFETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-13-6-14(2)8-15(7-13)22-16(10-20(24)25-5)9-17-18(22)11-21(3,4)12-19(17)23/h6-9H,10-12H2,1-5H3.
What are the key properties of methyl 2-[1-(3,5-dimethylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate?
methyl 2-[1-(3,5-dimethylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate has a molecular weight of 339.44 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3,5-dimethylphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetate is sourced from PubChem (CID 35338859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).