3-[3-(2-carboxyethyl)-1-methyl-2-oxoindol-3-yl]propanoic acid

C15H17NO5 — CID 11507570

IUPAC3-[3-(2-carboxyethyl)-1-methyl-2-oxoindol-3-yl]propanoic acid
SMILESCN1C(=O)C(CCC(=O)O)(CCC(=O)O)c2ccccc21
InChIInChI=1S/C15H17NO5/c1-16-11-5-3-2-4-10(11)15(14(16)21,8-6-12(17)18)9-7-13(19)20/h2-5H,6-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyYMHZUODPESFZRC-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.63
Rot. Bonds6

About 3-[3-(2-carboxyethyl)-1-methyl-2-oxoindol-3-yl]propanoic acid

3-[3-(2-carboxyethyl)-1-methyl-2-oxoindol-3-yl]propanoic acid (PubChem CID 11507570) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 3-[3-(2-carboxyethyl)-1-methyl-2-oxoindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethyl)-1-methyl-2-oxoindol-3-yl]propanoic acid
PubChem CID11507570
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name3-[3-(2-carboxyethyl)-1-methyl-2-oxoindol-3-yl]propanoic acid
SMILESCN1C(=O)C(CCC(=O)O)(CCC(=O)O)c2ccccc21
InChIInChI=1S/C15H17NO5/c1-16-11-5-3-2-4-10(11)15(14(16)21,8-6-12(17)18)9-7-13(19)20/h2-5H,6-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyYMHZUODPESFZRC-UHFFFAOYSA-N
XLogP1.63
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethyl)-1-methyl-2-oxoindol-3-yl]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethyl)-1-methyl-2-oxoindol-3-yl]propanoic acid (CID 11507570) is 3-[3-(2-carboxyethyl)-1-methyl-2-oxoindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethyl)-1-methyl-2-oxoindol-3-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethyl)-1-methyl-2-oxoindol-3-yl]propanoic acid is CN1C(=O)C(CCC(=O)O)(CCC(=O)O)c2ccccc21.
What is the InChIKey of 3-[3-(2-carboxyethyl)-1-methyl-2-oxoindol-3-yl]propanoic acid?
The InChIKey is YMHZUODPESFZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-16-11-5-3-2-4-10(11)15(14(16)21,8-6-12(17)18)9-7-13(19)20/h2-5H,6-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-(2-carboxyethyl)-1-methyl-2-oxoindol-3-yl]propanoic acid?
3-[3-(2-carboxyethyl)-1-methyl-2-oxoindol-3-yl]propanoic acid has a molecular weight of 291.30 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethyl)-1-methyl-2-oxoindol-3-yl]propanoic acid is sourced from PubChem (CID 11507570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).