(4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl) benzoate

C17H15NO3 — CID 101020623

IUPAC(4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl) benzoate
SMILESCc1ccc(C)c2c1NC(=O)C2OC(=O)c1ccccc1
InChIInChI=1S/C17H15NO3/c1-10-8-9-11(2)14-13(10)15(16(19)18-14)21-17(20)12-6-4-3-5-7-12/h3-9,15H,1-2H3,(H,18,19)
InChIKeyKKOBYLYVNOUNLO-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.15
Rot. Bonds2

About (4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl) benzoate

(4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl) benzoate (PubChem CID 101020623) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl) benzoate.

Molecular Properties

Compound Name(4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl) benzoate
PubChem CID101020623
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl) benzoate
SMILESCc1ccc(C)c2c1NC(=O)C2OC(=O)c1ccccc1
InChIInChI=1S/C17H15NO3/c1-10-8-9-11(2)14-13(10)15(16(19)18-14)21-17(20)12-6-4-3-5-7-12/h3-9,15H,1-2H3,(H,18,19)
InChIKeyKKOBYLYVNOUNLO-UHFFFAOYSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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[(1R,8S)-16-benzoyloxy-3,10-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
CID 170674422
[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,5,8-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182847
[(3R)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 155713089
(1,8-dichloro-9,10-dihydroanthracen-9-yl) benzoate
CID 101140258
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
(3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate
CID 118321450
[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182827
(4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane
CID 161382520
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
(3-methyl-6-oxocyclohex-2-en-1-yl) benzoate
CID 71399062
diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
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Frequently Asked Questions

What is the IUPAC name of (4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl) benzoate?
The IUPAC name of (4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl) benzoate (CID 101020623) is (4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl) benzoate.
What is the SMILES notation for (4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl) benzoate?
The canonical SMILES for (4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl) benzoate is Cc1ccc(C)c2c1NC(=O)C2OC(=O)c1ccccc1.
What is the InChIKey of (4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl) benzoate?
The InChIKey is KKOBYLYVNOUNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-10-8-9-11(2)14-13(10)15(16(19)18-14)21-17(20)12-6-4-3-5-7-12/h3-9,15H,1-2H3,(H,18,19).
What are the key properties of (4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl) benzoate?
(4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl) benzoate has a molecular weight of 281.31 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl) benzoate is sourced from PubChem (CID 101020623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).