2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)propanoic acid

C12H13NO4 — CID 79730196

IUPAC2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)propanoic acid
SMILESCOc1ccc2c(c1)C(C(C)C(=O)O)C(=O)N2
InChIInChI=1S/C12H13NO4/c1-6(12(15)16)10-8-5-7(17-2)3-4-9(8)13-11(10)14/h3-6,10H,1-2H3,(H,13,14)(H,15,16)
InChIKeyLWLOSQNDCLOLES-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.45
Rot. Bonds3

About 2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)propanoic acid

2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)propanoic acid (PubChem CID 79730196) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)propanoic acid
PubChem CID79730196
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)propanoic acid
SMILESCOc1ccc2c(c1)C(C(C)C(=O)O)C(=O)N2
InChIInChI=1S/C12H13NO4/c1-6(12(15)16)10-8-5-7(17-2)3-4-9(8)13-11(10)14/h3-6,10H,1-2H3,(H,13,14)(H,15,16)
InChIKeyLWLOSQNDCLOLES-UHFFFAOYSA-N
XLogP1.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)propanoic acid?
The IUPAC name of 2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)propanoic acid (CID 79730196) is 2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)propanoic acid.
What is the SMILES notation for 2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)propanoic acid?
The canonical SMILES for 2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)propanoic acid is COc1ccc2c(c1)C(C(C)C(=O)O)C(=O)N2.
What is the InChIKey of 2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)propanoic acid?
The InChIKey is LWLOSQNDCLOLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-6(12(15)16)10-8-5-7(17-2)3-4-9(8)13-11(10)14/h3-6,10H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)propanoic acid?
2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)propanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)propanoic acid is sourced from PubChem (CID 79730196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).