methyl 2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propanoate

C12H13NO5 — CID 171864289

IUPACmethyl 2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propanoate
SMILESCOC(=O)C(O)C(O)c1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C12H13NO5/c1-18-12(17)11(16)10(15)6-2-3-8-7(4-6)5-9(14)13-8/h2-4,10-11,15-16H,5H2,1H3,(H,13,14)
InChIKeyJTDVSELJUBANGQ-UHFFFAOYSA-N
MW251.24 g/mol
LogP-0.25
Rot. Bonds3

About methyl 2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propanoate

methyl 2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propanoate (PubChem CID 171864289) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propanoate
PubChem CID171864289
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propanoate
SMILESCOC(=O)C(O)C(O)c1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C12H13NO5/c1-18-12(17)11(16)10(15)6-2-3-8-7(4-6)5-9(14)13-8/h2-4,10-11,15-16H,5H2,1H3,(H,13,14)
InChIKeyJTDVSELJUBANGQ-UHFFFAOYSA-N
XLogP-0.25
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2,3-dihydroxy-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)propanoate
CID 171864842
methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate
CID 171895821
N-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propyl]acetamide
CID 170830289
5-[2-(ethylamino)-1-hydroxypropyl]-1,3-dihydroindol-2-one
CID 82290690
2-amino-N-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)acetamide
CID 116850390
methyl 2-[2-amino-2-(2-oxo-1,3-dihydroindol-5-yl)ethoxy]acetate
CID 61328373
(2S)-2-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid
CID 95438818
(2R)-2-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid
CID 95438819
ethyl 2-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)acetate
CID 116863121
2-amino-N',N'-dimethyl-2-(2-oxo-1,3-dihydroindol-5-yl)acetohydrazide
CID 116849801
methane;5-propan-2-yl-1,3-dihydroindol-2-one
CID 160830162
N-methyl-2-(methylamino)-2-(2-oxo-1,3-dihydroindol-5-yl)acetamide
CID 82475513

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propanoate (CID 171864289) is methyl 2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propanoate is COC(=O)C(O)C(O)c1ccc2c(c1)CC(=O)N2.
What is the InChIKey of methyl 2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propanoate?
The InChIKey is JTDVSELJUBANGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-18-12(17)11(16)10(15)6-2-3-8-7(4-6)5-9(14)13-8/h2-4,10-11,15-16H,5H2,1H3,(H,13,14).
What are the key properties of methyl 2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propanoate?
methyl 2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propanoate has a molecular weight of 251.24 g/mol, XLogP of -0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propanoate is sourced from PubChem (CID 171864289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).