methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate

C14H17NO3 — CID 171828755

IUPACmethyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate
SMILESCOC(=O)[C@@]1(C(C)C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C14H17NO3/c1-9(2)14(13(17)18-4)10-7-5-6-8-11(10)15(3)12(14)16/h5-9H,1-4H3/t14-/m1/s1
InChIKeyJEMWXODBQXPBMJ-CQSZACIVSA-N
MW247.29 g/mol
LogP1.73
Rot. Bonds2

About methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate

methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate (PubChem CID 171828755) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate
PubChem CID171828755
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate
SMILESCOC(=O)[C@@]1(C(C)C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C14H17NO3/c1-9(2)14(13(17)18-4)10-7-5-6-8-11(10)15(3)12(14)16/h5-9H,1-4H3/t14-/m1/s1
InChIKeyJEMWXODBQXPBMJ-CQSZACIVSA-N
XLogP1.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
CID 122219444
methyl (2R)-3-bromo-2-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]propanoate
CID 102189808
methyl N-[2-[3-[3-[2-(methoxycarbonylamino)ethyl]-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindol-3-yl]ethyl]carbamate
CID 132572136
methyl (3S)-3-(3,4-dimethoxyphenyl)-1-methyl-2-oxoindole-3-carboxylate
CID 102310906
ethyl (3R)-1-methyl-2-oxo-3-(2-oxo-1,2-diphenylethyl)indole-3-carboxylate
CID 102434104
methyl (E)-3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-enoate
CID 57389469
(3R)-3-hydroxy-1,3-dimethylindol-2-one
CID 102086681
3-acetyl-1,3-dimethylindol-2-one
CID 71513470
ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 135043371
(3R)-1-methyl-3-(2-oxopentyl)-3-propan-2-ylindol-2-one
CID 166439822
1,3,3,4,4-pentamethylquinolin-2-one
CID 57425073
(2S,3R)-2-amino-3-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]butanoic acid
CID 57327525

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate?
The IUPAC name of methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate (CID 171828755) is methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate?
The canonical SMILES for methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate is COC(=O)[C@@]1(C(C)C)C(=O)N(C)c2ccccc21.
What is the InChIKey of methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate?
The InChIKey is JEMWXODBQXPBMJ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(2)14(13(17)18-4)10-7-5-6-8-11(10)15(3)12(14)16/h5-9H,1-4H3/t14-/m1/s1.
What are the key properties of methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate?
methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate is sourced from PubChem (CID 171828755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).