methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate

C13H15NO5 — CID 171895821

IUPACmethyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C13H15NO5/c1-19-12(17)6-10(15)13(18)7-2-3-9-8(4-7)5-11(16)14-9/h2-4,10,13,15,18H,5-6H2,1H3,(H,14,16)
InChIKeyVTYUFTYFZBKZMQ-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.14
Rot. Bonds4

About methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate

methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate (PubChem CID 171895821) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate
PubChem CID171895821
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namemethyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C13H15NO5/c1-19-12(17)6-10(15)13(18)7-2-3-9-8(4-7)5-11(16)14-9/h2-4,10,13,15,18H,5-6H2,1H3,(H,14,16)
InChIKeyVTYUFTYFZBKZMQ-UHFFFAOYSA-N
XLogP0.14
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propanoate
CID 171864289
N-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propyl]acetamide
CID 170830289
methyl 2-[2-amino-2-(2-oxo-1,3-dihydroindol-5-yl)ethoxy]acetate
CID 61328373
5-[2-(ethylamino)-1-hydroxypropyl]-1,3-dihydroindol-2-one
CID 82290690
5-(1-hydroxy-2-phenylbutyl)-1,3-dihydroindol-2-one
CID 61088892
4-hydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)-3-(propylamino)butanoic acid
CID 82349920
methyl 3-amino-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)propanoate
CID 116940124
3-(cyclopropylamino)-4-hydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid
CID 82349925
5-[1-(dimethylamino)-2-hydroxyethyl]-1,3-dihydroindol-2-one
CID 116857239
ethyl 2-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)acetate
CID 116863121
methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate
CID 171895762
3-(2-oxo-1,3-dihydroindol-5-yl)pentanoic acid
CID 82116150

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate (CID 171895821) is methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate is COC(=O)CC(O)C(O)c1ccc2c(c1)CC(=O)N2.
What is the InChIKey of methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate?
The InChIKey is VTYUFTYFZBKZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-19-12(17)6-10(15)13(18)7-2-3-9-8(4-7)5-11(16)14-9/h2-4,10,13,15,18H,5-6H2,1H3,(H,14,16).
What are the key properties of methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate?
methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate has a molecular weight of 265.26 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate is sourced from PubChem (CID 171895821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).