methyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate

C13H13NO4 — CID 61146876

IUPACmethyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate
SMILESCOC(=O)CCN1C(=O)C(=O)c2cccc(C)c21
InChIInChI=1S/C13H13NO4/c1-8-4-3-5-9-11(8)14(13(17)12(9)16)7-6-10(15)18-2/h3-5H,6-7H2,1-2H3
InChIKeyIVQLZYOVKYAMOV-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.09
Rot. Bonds3

About methyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate

methyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate (PubChem CID 61146876) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate
PubChem CID61146876
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate
SMILESCOC(=O)CCN1C(=O)C(=O)c2cccc(C)c21
InChIInChI=1S/C13H13NO4/c1-8-4-3-5-9-11(8)14(13(17)12(9)16)7-6-10(15)18-2/h3-5H,6-7H2,1-2H3
InChIKeyIVQLZYOVKYAMOV-UHFFFAOYSA-N
XLogP1.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate
CID 116662664
3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 61146875
1-(2-methoxyethyl)-7-methylindole-2,3-dione
CID 61146079
4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid
CID 61147180
1-(6-hydroxyhexyl)-7-methylindole-2,3-dione
CID 107704083
1-[3-(2-methoxyethoxy)propyl]-7-methylindole-2,3-dione
CID 103410222
1-[2-(ethylamino)ethyl]-7-methylindole-2,3-dione
CID 61387891
1-(3-aminopropyl)-7-methylindole-2,3-dione
CID 84622799
7-methyl-1-(2-oxobutyl)indole-2,3-dione
CID 62039974
1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione
CID 61387866
1-[3-(ethylamino)propyl]-7-methylindole-2,3-dione
CID 61387911
N-carbamoyl-2-(7-methyl-2,3-dioxoindol-1-yl)acetamide
CID 61146555

Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate?
The IUPAC name of methyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate (CID 61146876) is methyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate?
The canonical SMILES for methyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate is COC(=O)CCN1C(=O)C(=O)c2cccc(C)c21.
What is the InChIKey of methyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate?
The InChIKey is IVQLZYOVKYAMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8-4-3-5-9-11(8)14(13(17)12(9)16)7-6-10(15)18-2/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate?
methyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate has a molecular weight of 247.25 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate is sourced from PubChem (CID 61146876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).