2-[(3R)-5-ethyl-3-hydroxy-2-oxo-3H-indol-1-yl]acetic acid

C12H13NO4 — CID 169452765

IUPAC2-[(3R)-5-ethyl-3-hydroxy-2-oxo-3H-indol-1-yl]acetic acid
SMILESCCc1ccc2c(c1)[C@@H](O)C(=O)N2CC(=O)O
InChIInChI=1S/C12H13NO4/c1-2-7-3-4-9-8(5-7)11(16)12(17)13(9)6-10(14)15/h3-5,11,16H,2,6H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyMDMQYMUHXMGVBC-LLVKDONJSA-N
MW235.24 g/mol
LogP0.71
Rot. Bonds3

About 2-[(3R)-5-ethyl-3-hydroxy-2-oxo-3H-indol-1-yl]acetic acid

2-[(3R)-5-ethyl-3-hydroxy-2-oxo-3H-indol-1-yl]acetic acid (PubChem CID 169452765) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[(3R)-5-ethyl-3-hydroxy-2-oxo-3H-indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-5-ethyl-3-hydroxy-2-oxo-3H-indol-1-yl]acetic acid
PubChem CID169452765
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-[(3R)-5-ethyl-3-hydroxy-2-oxo-3H-indol-1-yl]acetic acid
SMILESCCc1ccc2c(c1)[C@@H](O)C(=O)N2CC(=O)O
InChIInChI=1S/C12H13NO4/c1-2-7-3-4-9-8(5-7)11(16)12(17)13(9)6-10(14)15/h3-5,11,16H,2,6H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyMDMQYMUHXMGVBC-LLVKDONJSA-N
XLogP0.71
TPSA77.84 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 ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5-ethyl-3-hydroxy-2-oxo-3H-indol-1-yl]acetic acid?
The IUPAC name of 2-[(3R)-5-ethyl-3-hydroxy-2-oxo-3H-indol-1-yl]acetic acid (CID 169452765) is 2-[(3R)-5-ethyl-3-hydroxy-2-oxo-3H-indol-1-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-5-ethyl-3-hydroxy-2-oxo-3H-indol-1-yl]acetic acid?
The canonical SMILES for 2-[(3R)-5-ethyl-3-hydroxy-2-oxo-3H-indol-1-yl]acetic acid is CCc1ccc2c(c1)[C@@H](O)C(=O)N2CC(=O)O.
What is the InChIKey of 2-[(3R)-5-ethyl-3-hydroxy-2-oxo-3H-indol-1-yl]acetic acid?
The InChIKey is MDMQYMUHXMGVBC-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-7-3-4-9-8(5-7)11(16)12(17)13(9)6-10(14)15/h3-5,11,16H,2,6H2,1H3,(H,14,15)/t11-/m1/s1.
What are the key properties of 2-[(3R)-5-ethyl-3-hydroxy-2-oxo-3H-indol-1-yl]acetic acid?
2-[(3R)-5-ethyl-3-hydroxy-2-oxo-3H-indol-1-yl]acetic acid has a molecular weight of 235.24 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-5-ethyl-3-hydroxy-2-oxo-3H-indol-1-yl]acetic acid is sourced from PubChem (CID 169452765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).