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

C16H19NO5 — CID 11630877

IUPAC3-[3-(2-carboxyethyl)-1-ethyl-2-oxoindol-3-yl]propanoic acid
SMILESCCN1C(=O)C(CCC(=O)O)(CCC(=O)O)c2ccccc21
InChIInChI=1S/C16H19NO5/c1-2-17-12-6-4-3-5-11(12)16(15(17)22,9-7-13(18)19)10-8-14(20)21/h3-6H,2,7-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyYGKNNOQNZZTLPS-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.02
Rot. Bonds7

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

3-[3-(2-carboxyethyl)-1-ethyl-2-oxoindol-3-yl]propanoic acid (PubChem CID 11630877) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[3-(2-carboxyethyl)-1-ethyl-2-oxoindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethyl)-1-ethyl-2-oxoindol-3-yl]propanoic acid
PubChem CID11630877
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name3-[3-(2-carboxyethyl)-1-ethyl-2-oxoindol-3-yl]propanoic acid
SMILESCCN1C(=O)C(CCC(=O)O)(CCC(=O)O)c2ccccc21
InChIInChI=1S/C16H19NO5/c1-2-17-12-6-4-3-5-11(12)16(15(17)22,9-7-13(18)19)10-8-14(20)21/h3-6H,2,7-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyYGKNNOQNZZTLPS-UHFFFAOYSA-N
XLogP2.02
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanoic acid
CID 5328540
2-[1-[2-Oxo-2-(2-propan-2-ylanilino)ethyl]cyclopentyl]acetic acid
CID 2348557
3-(2,3-dihydro-1H-indol-1-ylcarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2909997
1-(4-Carboxy-2-methyl-pentanoyl)-5-methyl-2,3-dihydro-1H-indole-2-carboxylic acid
CID 44459098
Pentopril
CID 6917815
1-(4-Carboxy-2-methylpentanoyl)-2,3-dihydro-1h-indole-2-carboxylic acid
CID 134126
Cyano-[1-(4-methyl-benzyl)-2-oxo-2,3-dihydro-1H-indol-3-yl]-acetic acid
CID 10870915
1-(4-Carboxy-butyryl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13105662
1-(3-Carboxy-2-methyl-propionyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13105671
1-(4-Carboxy-pentanoyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13105674
1-(4-Carboxy-2-methyl-butyryl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13105676
1-(4-Carboxy-6-phenyl-hexanoyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13364507

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethyl)-1-ethyl-2-oxoindol-3-yl]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethyl)-1-ethyl-2-oxoindol-3-yl]propanoic acid (CID 11630877) is 3-[3-(2-carboxyethyl)-1-ethyl-2-oxoindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethyl)-1-ethyl-2-oxoindol-3-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethyl)-1-ethyl-2-oxoindol-3-yl]propanoic acid is CCN1C(=O)C(CCC(=O)O)(CCC(=O)O)c2ccccc21.
What is the InChIKey of 3-[3-(2-carboxyethyl)-1-ethyl-2-oxoindol-3-yl]propanoic acid?
The InChIKey is YGKNNOQNZZTLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-2-17-12-6-4-3-5-11(12)16(15(17)22,9-7-13(18)19)10-8-14(20)21/h3-6H,2,7-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[3-(2-carboxyethyl)-1-ethyl-2-oxoindol-3-yl]propanoic acid?
3-[3-(2-carboxyethyl)-1-ethyl-2-oxoindol-3-yl]propanoic acid has a molecular weight of 305.33 g/mol, XLogP of 2.02, 7 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-ethyl-2-oxoindol-3-yl]propanoic acid is sourced from PubChem (CID 11630877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).