methyl 2-(5-methyl-2-oxo-3H-indol-1-yl)acetate

C12H13NO3 — CID 58828801

IUPACmethyl 2-(5-methyl-2-oxo-3H-indol-1-yl)acetate
SMILESCOC(=O)CN1C(=O)Cc2cc(C)ccc21
InChIInChI=1S/C12H13NO3/c1-8-3-4-10-9(5-8)6-11(14)13(10)7-12(15)16-2/h3-5H,6-7H2,1-2H3
InChIKeyKKYBPVIYOVOAOV-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.06
Rot. Bonds2

About methyl 2-(5-methyl-2-oxo-3H-indol-1-yl)acetate

methyl 2-(5-methyl-2-oxo-3H-indol-1-yl)acetate (PubChem CID 58828801) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 2-(5-methyl-2-oxo-3H-indol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-methyl-2-oxo-3H-indol-1-yl)acetate
PubChem CID58828801
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 2-(5-methyl-2-oxo-3H-indol-1-yl)acetate
SMILESCOC(=O)CN1C(=O)Cc2cc(C)ccc21
InChIInChI=1S/C12H13NO3/c1-8-3-4-10-9(5-8)6-11(14)13(10)7-12(15)16-2/h3-5H,6-7H2,1-2H3
InChIKeyKKYBPVIYOVOAOV-UHFFFAOYSA-N
XLogP1.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-methyl-2-oxo-3H-indol-1-yl)acetate?
The IUPAC name of methyl 2-(5-methyl-2-oxo-3H-indol-1-yl)acetate (CID 58828801) is methyl 2-(5-methyl-2-oxo-3H-indol-1-yl)acetate.
What is the SMILES notation for methyl 2-(5-methyl-2-oxo-3H-indol-1-yl)acetate?
The canonical SMILES for methyl 2-(5-methyl-2-oxo-3H-indol-1-yl)acetate is COC(=O)CN1C(=O)Cc2cc(C)ccc21.
What is the InChIKey of methyl 2-(5-methyl-2-oxo-3H-indol-1-yl)acetate?
The InChIKey is KKYBPVIYOVOAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-3-4-10-9(5-8)6-11(14)13(10)7-12(15)16-2/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 2-(5-methyl-2-oxo-3H-indol-1-yl)acetate?
methyl 2-(5-methyl-2-oxo-3H-indol-1-yl)acetate has a molecular weight of 219.24 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-methyl-2-oxo-3H-indol-1-yl)acetate is sourced from PubChem (CID 58828801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).