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

C15H19NO3 — CID 134153485

IUPACtert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate
SMILESCN1C(=O)C(CC(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C15H19NO3/c1-15(2,3)19-13(17)9-11-10-7-5-6-8-12(10)16(4)14(11)18/h5-8,11H,9H2,1-4H3
InChIKeyKOMYEFMIMIGZNQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.48
Rot. Bonds2

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

tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate (PubChem CID 134153485) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate
PubChem CID134153485
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nametert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate
SMILESCN1C(=O)C(CC(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C15H19NO3/c1-15(2,3)19-13(17)9-11-10-7-5-6-8-12(10)16(4)14(11)18/h5-8,11H,9H2,1-4H3
InChIKeyKOMYEFMIMIGZNQ-UHFFFAOYSA-N
XLogP2.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate?
The IUPAC name of tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate (CID 134153485) is tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate is CN1C(=O)C(CC(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate?
The InChIKey is KOMYEFMIMIGZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,3)19-13(17)9-11-10-7-5-6-8-12(10)16(4)14(11)18/h5-8,11H,9H2,1-4H3.
What are the key properties of tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate?
tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate has a molecular weight of 261.32 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate is sourced from PubChem (CID 134153485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).