2-oxo-2-[3-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]oxyacetic acid

C22H23N3O5 — CID 67727243

IUPAC2-oxo-2-[3-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]oxyacetic acid
SMILESO=C(O)C(=O)On1cc(CN2CCO[C@@H](CCc3ccccc3)C2)c2cccnc21
InChIInChI=1S/C22H23N3O5/c26-21(27)22(28)30-25-14-17(19-7-4-10-23-20(19)25)13-24-11-12-29-18(15-24)9-8-16-5-2-1-3-6-16/h1-7,10,14,18H,8-9,11-13,15H2,(H,26,27)/t18-/m0/s1
InChIKeyZPELVRWCPBLDJJ-SFHVURJKSA-N
MW409.44 g/mol
LogP1.91
Rot. Bonds6

About 2-oxo-2-[3-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]oxyacetic acid

2-oxo-2-[3-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]oxyacetic acid (PubChem CID 67727243) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-oxo-2-[3-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-oxo-2-[3-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]oxyacetic acid
PubChem CID67727243
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name2-oxo-2-[3-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]oxyacetic acid
SMILESO=C(O)C(=O)On1cc(CN2CCO[C@@H](CCc3ccccc3)C2)c2cccnc21
InChIInChI=1S/C22H23N3O5/c26-21(27)22(28)30-25-14-17(19-7-4-10-23-20(19)25)13-24-11-12-29-18(15-24)9-8-16-5-2-1-3-6-16/h1-7,10,14,18H,8-9,11-13,15H2,(H,26,27)/t18-/m0/s1
InChIKeyZPELVRWCPBLDJJ-SFHVURJKSA-N
XLogP1.91
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-2-[2-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]oxyacetic acid
CID 67726890
(2S)-2-(2-phenylethyl)-4-[(2-pyrazol-1-ylphenyl)methyl]morpholine
CID 95557695
[(2S)-2-(2-phenylethyl)morpholin-4-yl]-pyrazin-2-ylmethanone
CID 95969181
N,N-dimethyl-2-(2-phenylethyl)morpholine-4-carboxamide
CID 75521628
(2R)-2-(2-phenylethyl)-4-(thiophen-2-ylmethyl)morpholine
CID 28767913
4-oxo-4-[2-(2-phenylethyl)morpholin-4-yl]butanoic acid
CID 120550207
3-[[2-[2-(2-amino-4-pyridinyl)ethyl]morpholin-4-yl]methyl]benzoic acid
CID 110113863
1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]propan-1-one
CID 95968357
4-[(4-benzylmorpholin-2-yl)methoxy]benzoic acid
CID 67836991
2-[2-oxo-2-[2-(2-phenylethyl)morpholin-4-yl]ethyl]benzoic acid
CID 120550218
[1-[(4-ethylmorpholin-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 79182797
3-(4-benzylmorpholin-2-yl)propan-1-ol
CID 23079673

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[3-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]oxyacetic acid?
The IUPAC name of 2-oxo-2-[3-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]oxyacetic acid (CID 67727243) is 2-oxo-2-[3-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]oxyacetic acid.
What is the SMILES notation for 2-oxo-2-[3-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]oxyacetic acid?
The canonical SMILES for 2-oxo-2-[3-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]oxyacetic acid is O=C(O)C(=O)On1cc(CN2CCO[C@@H](CCc3ccccc3)C2)c2cccnc21.
What is the InChIKey of 2-oxo-2-[3-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]oxyacetic acid?
The InChIKey is ZPELVRWCPBLDJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O5/c26-21(27)22(28)30-25-14-17(19-7-4-10-23-20(19)25)13-24-11-12-29-18(15-24)9-8-16-5-2-1-3-6-16/h1-7,10,14,18H,8-9,11-13,15H2,(H,26,27)/t18-/m0/s1.
What are the key properties of 2-oxo-2-[3-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]oxyacetic acid?
2-oxo-2-[3-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]oxyacetic acid has a molecular weight of 409.44 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[3-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]oxyacetic acid is sourced from PubChem (CID 67727243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).