3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid

C12H11NO4 — CID 61146875

IUPAC3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid
SMILESCc1cccc2c1N(CCC(=O)O)C(=O)C2=O
InChIInChI=1S/C12H11NO4/c1-7-3-2-4-8-10(7)13(6-5-9(14)15)12(17)11(8)16/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyYLOKWALKXBMOMA-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.00
Rot. Bonds3

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

3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid (PubChem CID 61146875) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid
PubChem CID61146875
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid
SMILESCc1cccc2c1N(CCC(=O)O)C(=O)C2=O
InChIInChI=1S/C12H11NO4/c1-7-3-2-4-8-10(7)13(6-5-9(14)15)12(17)11(8)16/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyYLOKWALKXBMOMA-UHFFFAOYSA-N
XLogP1.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid
CID 61147180
methyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate
CID 61146876
tert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate
CID 116662664
1-(6-hydroxyhexyl)-7-methylindole-2,3-dione
CID 107704083
3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid
CID 84638541
3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 61355011
7-methyl-1-(2-oxobutyl)indole-2,3-dione
CID 62039974
1-(3-aminopropyl)-7-methylindole-2,3-dione
CID 84622799
1-(2-methoxyethyl)-7-methylindole-2,3-dione
CID 61146079
3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 84640537
5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile
CID 54965736
1-[2-(ethylamino)ethyl]-7-methylindole-2,3-dione
CID 61387891

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid?
The IUPAC name of 3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid (CID 61146875) is 3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid.
What is the SMILES notation for 3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid?
The canonical SMILES for 3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid is Cc1cccc2c1N(CCC(=O)O)C(=O)C2=O.
What is the InChIKey of 3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid?
The InChIKey is YLOKWALKXBMOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-7-3-2-4-8-10(7)13(6-5-9(14)15)12(17)11(8)16/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of 3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid?
3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid is sourced from PubChem (CID 61146875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).