2-[5-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propoxy]indol-1-yl]acetic acid

C26H22N2O5 — CID 11597411

IUPAC2-[5-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propoxy]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(OCCCOc3cccc(-c4nc5ccccc5o4)c3)ccc21
InChIInChI=1S/C26H22N2O5/c29-25(30)17-28-12-11-18-15-21(9-10-23(18)28)32-14-4-13-31-20-6-3-5-19(16-20)26-27-22-7-1-2-8-24(22)33-26/h1-3,5-12,15-16H,4,13-14,17H2,(H,29,30)
InChIKeyQJLOANPBLAEMGI-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.38
Rot. Bonds9

About 2-[5-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propoxy]indol-1-yl]acetic acid

2-[5-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propoxy]indol-1-yl]acetic acid (PubChem CID 11597411) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-[5-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propoxy]indol-1-yl]acetic acid
PubChem CID11597411
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name2-[5-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propoxy]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(OCCCOc3cccc(-c4nc5ccccc5o4)c3)ccc21
InChIInChI=1S/C26H22N2O5/c29-25(30)17-28-12-11-18-15-21(9-10-23(18)28)32-14-4-13-31-20-6-3-5-19(16-20)26-27-22-7-1-2-8-24(22)33-26/h1-3,5-12,15-16H,4,13-14,17H2,(H,29,30)
InChIKeyQJLOANPBLAEMGI-UHFFFAOYSA-N
XLogP5.38
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 67428033
(2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 142699942
2-[3-(2-methoxyethoxy)phenyl]-6-phenyl-1,3-benzoxazole
CID 23025912
2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]acetic acid
CID 67498083
3-[(2-phenyl-1,3-benzoxazol-6-yl)oxy]propan-1-ol
CID 117098273
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
4-[4-(1,3-benzoxazol-2-yl)phenoxy]-N-hydroxybutanamide
CID 24772014
2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate
CID 11755280
methyl 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetate
CID 11569480
2-[5-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]acetic acid
CID 11270717
2-[5-[2-[5-methyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid
CID 11176575
2-[5-[2-[3-(3-methoxyphenyl)phenyl]ethoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
CID 134809708

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propoxy]indol-1-yl]acetic acid (CID 11597411) is 2-[5-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propoxy]indol-1-yl]acetic acid is O=C(O)Cn1ccc2cc(OCCCOc3cccc(-c4nc5ccccc5o4)c3)ccc21.
What is the InChIKey of 2-[5-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propoxy]indol-1-yl]acetic acid?
The InChIKey is QJLOANPBLAEMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c29-25(30)17-28-12-11-18-15-21(9-10-23(18)28)32-14-4-13-31-20-6-3-5-19(16-20)26-27-22-7-1-2-8-24(22)33-26/h1-3,5-12,15-16H,4,13-14,17H2,(H,29,30).
What are the key properties of 2-[5-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propoxy]indol-1-yl]acetic acid?
2-[5-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propoxy]indol-1-yl]acetic acid has a molecular weight of 442.47 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11597411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).