2-[(2S)-1-(1-azabicyclo[3.2.2]nonan-2-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid

C21H26N2O5 — CID 57315317

IUPAC2-[(2S)-1-(1-azabicyclo[3.2.2]nonan-2-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid
SMILESO=C(O)C(=O)O[C@H](COc1cccc2[nH]ccc12)CC1CCC2CCN1CC2
InChIInChI=1S/C21H26N2O5/c24-20(25)21(26)28-16(12-15-5-4-14-7-10-23(15)11-8-14)13-27-19-3-1-2-18-17(19)6-9-22-18/h1-3,6,9,14-16,22H,4-5,7-8,10-13H2,(H,24,25)/t15?,16-/m0/s1
InChIKeyQIPKPQPEAOPINK-LYKKTTPLSA-N
MW386.45 g/mol
LogP2.81
Rot. Bonds6

About 2-[(2S)-1-(1-azabicyclo[3.2.2]nonan-2-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid

2-[(2S)-1-(1-azabicyclo[3.2.2]nonan-2-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid (PubChem CID 57315317) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[(2S)-1-(1-azabicyclo[3.2.2]nonan-2-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2S)-1-(1-azabicyclo[3.2.2]nonan-2-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid
PubChem CID57315317
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name2-[(2S)-1-(1-azabicyclo[3.2.2]nonan-2-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid
SMILESO=C(O)C(=O)O[C@H](COc1cccc2[nH]ccc12)CC1CCC2CCN1CC2
InChIInChI=1S/C21H26N2O5/c24-20(25)21(26)28-16(12-15-5-4-14-7-10-23(15)11-8-14)13-27-19-3-1-2-18-17(19)6-9-22-18/h1-3,6,9,14-16,22H,4-5,7-8,10-13H2,(H,24,25)/t15?,16-/m0/s1
InChIKeyQIPKPQPEAOPINK-LYKKTTPLSA-N
XLogP2.81
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
2-[(2S)-1-(1H-indol-4-yloxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-oxoacetic acid
CID 57047527
bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate
CID 57287339
2-hydroxy-3-(1H-indol-4-yloxy)propanoic acid
CID 13116553
bis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate
CID 67742525
[1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate
CID 154158543
4-[1-(adamantane-1-carbonyl)piperidin-4-yl]-N-tert-butyl-N-[2-(hydroxymethyl)-3-(1H-indol-4-yloxy)propyl]piperidine-1-carboxamide
CID 71050916
(2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid
CID 131719694
2-[4-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperazin-1-yl]benzoic acid
CID 19610469
2-[4-(1H-indol-4-yloxy)piperidin-1-yl]cyclobutan-1-ol
CID 126951743
(E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 6443036
2-methylpropyl 4-(1H-indol-4-yloxy)piperidine-1-carboxylate
CID 68843107

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(1-azabicyclo[3.2.2]nonan-2-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid?
The IUPAC name of 2-[(2S)-1-(1-azabicyclo[3.2.2]nonan-2-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid (CID 57315317) is 2-[(2S)-1-(1-azabicyclo[3.2.2]nonan-2-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid.
What is the SMILES notation for 2-[(2S)-1-(1-azabicyclo[3.2.2]nonan-2-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid?
The canonical SMILES for 2-[(2S)-1-(1-azabicyclo[3.2.2]nonan-2-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid is O=C(O)C(=O)O[C@H](COc1cccc2[nH]ccc12)CC1CCC2CCN1CC2.
What is the InChIKey of 2-[(2S)-1-(1-azabicyclo[3.2.2]nonan-2-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid?
The InChIKey is QIPKPQPEAOPINK-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H26N2O5/c24-20(25)21(26)28-16(12-15-5-4-14-7-10-23(15)11-8-14)13-27-19-3-1-2-18-17(19)6-9-22-18/h1-3,6,9,14-16,22H,4-5,7-8,10-13H2,(H,24,25)/t15?,16-/m0/s1.
What are the key properties of 2-[(2S)-1-(1-azabicyclo[3.2.2]nonan-2-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid?
2-[(2S)-1-(1-azabicyclo[3.2.2]nonan-2-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid has a molecular weight of 386.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(1-azabicyclo[3.2.2]nonan-2-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid is sourced from PubChem (CID 57315317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).