methyl (2R)-3-bromo-2-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]propanoate

C13H14BrNO4 — CID 102189808

IUPACmethyl (2R)-3-bromo-2-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]propanoate
SMILESCOC(=O)[C@H](CBr)[C@]1(O)C(=O)N(C)c2ccccc21
InChIInChI=1S/C13H14BrNO4/c1-15-10-6-4-3-5-8(10)13(18,12(15)17)9(7-14)11(16)19-2/h3-6,9,18H,7H2,1-2H3/t9-,13-/m0/s1
InChIKeyGPNLSDCTLZMETK-ZANVPECISA-N
MW328.16 g/mol
LogP1.03
Rot. Bonds3

About methyl (2R)-3-bromo-2-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]propanoate

methyl (2R)-3-bromo-2-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]propanoate (PubChem CID 102189808) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is methyl (2R)-3-bromo-2-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-bromo-2-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]propanoate
PubChem CID102189808
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Namemethyl (2R)-3-bromo-2-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]propanoate
SMILESCOC(=O)[C@H](CBr)[C@]1(O)C(=O)N(C)c2ccccc21
InChIInChI=1S/C13H14BrNO4/c1-15-10-6-4-3-5-8(10)13(18,12(15)17)9(7-14)11(16)19-2/h3-6,9,18H,7H2,1-2H3/t9-,13-/m0/s1
InChIKeyGPNLSDCTLZMETK-ZANVPECISA-N
XLogP1.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-amino-3-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]butanoic acid
CID 57327525
methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate
CID 171828755
methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
CID 122219444
ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 135043371
(3S)-3-hydroxy-1-methyl-3-[(1R)-2-oxo-1,2-diphenylethyl]indol-2-one
CID 12030607
(3R)-3-hydroxy-1,3-dimethylindol-2-one
CID 102086681
methyl (E)-3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-enoate
CID 57389469
methyl N-[2-[3-[3-[2-(methoxycarbonylamino)ethyl]-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindol-3-yl]ethyl]carbamate
CID 132572136
(3S)-3-[(3S)-3-fluoro-1-methyl-2-oxoindol-3-yl]-3-hydroxy-1-methylindol-2-one
CID 139095917
ethane;1-methyl-3-[1-methyl-3-(methylcarbamoylamino)-2-oxoindol-3-yl]urea
CID 54082692
(3R)-3-hydroxy-1-methyl-3-(trifluoromethyl)indol-2-one
CID 92845660
3-acetyl-1,3-dimethylindol-2-one
CID 71513470

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-bromo-2-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]propanoate?
The IUPAC name of methyl (2R)-3-bromo-2-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]propanoate (CID 102189808) is methyl (2R)-3-bromo-2-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-3-bromo-2-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]propanoate?
The canonical SMILES for methyl (2R)-3-bromo-2-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]propanoate is COC(=O)[C@H](CBr)[C@]1(O)C(=O)N(C)c2ccccc21.
What is the InChIKey of methyl (2R)-3-bromo-2-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]propanoate?
The InChIKey is GPNLSDCTLZMETK-ZANVPECISA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-15-10-6-4-3-5-8(10)13(18,12(15)17)9(7-14)11(16)19-2/h3-6,9,18H,7H2,1-2H3/t9-,13-/m0/s1.
What are the key properties of methyl (2R)-3-bromo-2-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]propanoate?
methyl (2R)-3-bromo-2-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]propanoate has a molecular weight of 328.16 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-bromo-2-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]propanoate is sourced from PubChem (CID 102189808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).