methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate

C13H15NO4 — CID 100944786

IUPACmethyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)CN1c2ccccc2C[C@H]1C(=O)OC
InChIInChI=1S/C13H15NO4/c1-17-12(15)8-14-10-6-4-3-5-9(10)7-11(14)13(16)18-2/h3-6,11H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyJSCXGPUMIVGDFY-NSHDSACASA-N
MW249.27 g/mol
LogP0.76
Rot. Bonds3

About methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate

methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate (PubChem CID 100944786) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
PubChem CID100944786
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)CN1c2ccccc2C[C@H]1C(=O)OC
InChIInChI=1S/C13H15NO4/c1-17-12(15)8-14-10-6-4-3-5-9(10)7-11(14)13(16)18-2/h3-6,11H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyJSCXGPUMIVGDFY-NSHDSACASA-N
XLogP0.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate
CID 57070963
methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetate
CID 43089229
1-[2-(methoxycarbonylamino)-2-oxoethyl]-2,3-dihydroindole-2-carboxylic acid
CID 80566850
methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
CID 86585807
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70057574
methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate
CID 54545913
methyl (2R)-1-(4-methoxycarbonylbenzoyl)-2,3-dihydroindole-2-carboxylate
CID 95593895
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
methyl 1-heptyl-3,4-dihydro-2H-quinoline-2-carboxylate
CID 142683779
methyl 1-(4-hydroxyphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 67437069
methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate
CID 52504702

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate (CID 100944786) is methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate is COC(=O)CN1c2ccccc2C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate?
The InChIKey is JSCXGPUMIVGDFY-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-12(15)8-14-10-6-4-3-5-9(10)7-11(14)13(16)18-2/h3-6,11H,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate?
methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 100944786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).