2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid

C17H23N3O3 — CID 119134857

IUPAC2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(CC(=O)N2CCc3ccccc32)CC1
InChIInChI=1S/C17H23N3O3/c1-13(17(22)23)19-10-8-18(9-11-19)12-16(21)20-7-6-14-4-2-3-5-15(14)20/h2-5,13H,6-12H2,1H3,(H,22,23)
InChIKeyJVQODIOGIFQDNQ-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.67
Rot. Bonds4

About 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid

2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid (PubChem CID 119134857) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid
PubChem CID119134857
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(CC(=O)N2CCc3ccccc32)CC1
InChIInChI=1S/C17H23N3O3/c1-13(17(22)23)19-10-8-18(9-11-19)12-16(21)20-7-6-14-4-2-3-5-15(14)20/h2-5,13H,6-12H2,1H3,(H,22,23)
InChIKeyJVQODIOGIFQDNQ-UHFFFAOYSA-N
XLogP0.67
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-N-prop-2-ynylpropanamide
CID 87017413
(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9207032
methyl (2S)-2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl]propanoate
CID 95637304
(2S)-1-(2,3-dihydroindol-1-yl)-2-(4-ethylpiperazin-1-yl)propan-1-one
CID 1439229
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 51271595
1-(2,3-dihydroindol-1-yl)-2-[4-[(1R)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]piperazin-1-yl]ethanone
CID 99787697
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 858988
(2S)-2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119857356
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 78789991
(2R)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid
CID 83194966
1-(2,3-dihydroindol-1-yl)-2-(3-hydroxyazetidin-1-yl)ethanone
CID 63282171
2-(azepan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 134062617

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid (CID 119134857) is 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(CC(=O)N2CCc3ccccc32)CC1.
What is the InChIKey of 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid?
The InChIKey is JVQODIOGIFQDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-13(17(22)23)19-10-8-18(9-11-19)12-16(21)20-7-6-14-4-2-3-5-15(14)20/h2-5,13H,6-12H2,1H3,(H,22,23).
What are the key properties of 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid?
2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid has a molecular weight of 317.39 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 119134857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).