2-[(2S)-1-(1H-indol-4-yloxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-oxoacetic acid

C22H24N4O5 — CID 57047527

IUPAC2-[(2S)-1-(1H-indol-4-yloxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-oxoacetic acid
SMILESO=C(O)C(=O)O[C@H](COc1cccc2[nH]ccc12)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H24N4O5/c27-21(28)22(29)31-16(15-30-19-5-3-4-18-17(19)7-9-23-18)14-25-10-12-26(13-11-25)20-6-1-2-8-24-20/h1-9,16,23H,10-15H2,(H,27,28)/t16-/m0/s1
InChIKeyLFLQINMXANHBIL-INIZCTEOSA-N
MW424.46 g/mol
LogP1.76
Rot. Bonds7

About 2-[(2S)-1-(1H-indol-4-yloxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-oxoacetic acid

2-[(2S)-1-(1H-indol-4-yloxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-oxoacetic acid (PubChem CID 57047527) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[(2S)-1-(1H-indol-4-yloxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2S)-1-(1H-indol-4-yloxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-oxoacetic acid
PubChem CID57047527
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name2-[(2S)-1-(1H-indol-4-yloxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-oxoacetic acid
SMILESO=C(O)C(=O)O[C@H](COc1cccc2[nH]ccc12)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H24N4O5/c27-21(28)22(29)31-16(15-30-19-5-3-4-18-17(19)7-9-23-18)14-25-10-12-26(13-11-25)20-6-1-2-8-24-20/h1-9,16,23H,10-15H2,(H,27,28)/t16-/m0/s1
InChIKeyLFLQINMXANHBIL-INIZCTEOSA-N
XLogP1.76
TPSA107.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid
CID 57202347
bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate
CID 57287339
2-[4-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperazin-1-yl]benzoic acid
CID 19610469
(2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid
CID 131719694
(2S)-1-(1H-indol-3-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-amine
CID 22689655
2-methyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-ol
CID 115872740
(2R)-1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 878689
[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate
CID 13304562
but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] non-2-enoate
CID 70514159
1-(2,4-dichlorophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2918767
3-methoxy-2-(4-pyridin-2-ylpiperazin-1-yl)propanoic acid
CID 103224487
1-ethoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3774471

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(1H-indol-4-yloxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-oxoacetic acid?
The IUPAC name of 2-[(2S)-1-(1H-indol-4-yloxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-oxoacetic acid (CID 57047527) is 2-[(2S)-1-(1H-indol-4-yloxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-oxoacetic acid.
What is the SMILES notation for 2-[(2S)-1-(1H-indol-4-yloxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-oxoacetic acid?
The canonical SMILES for 2-[(2S)-1-(1H-indol-4-yloxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-oxoacetic acid is O=C(O)C(=O)O[C@H](COc1cccc2[nH]ccc12)CN1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[(2S)-1-(1H-indol-4-yloxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-oxoacetic acid?
The InChIKey is LFLQINMXANHBIL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N4O5/c27-21(28)22(29)31-16(15-30-19-5-3-4-18-17(19)7-9-23-18)14-25-10-12-26(13-11-25)20-6-1-2-8-24-20/h1-9,16,23H,10-15H2,(H,27,28)/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-(1H-indol-4-yloxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-oxoacetic acid?
2-[(2S)-1-(1H-indol-4-yloxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-oxoacetic acid has a molecular weight of 424.46 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(1H-indol-4-yloxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-oxoacetic acid is sourced from PubChem (CID 57047527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).