2-fluoro-3-indol-1-yl-2-phenylpropanoic acid;2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanol

C29H27FN2O4 — CID 142216280

IUPAC2-fluoro-3-indol-1-yl-2-phenylpropanoic acid;2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanol
SMILESCc1oc(-c2ccccc2)nc1CCO.O=C(O)C(F)(Cn1ccc2ccccc21)c1ccccc1
InChIInChI=1S/C17H14FNO2.C12H13NO2/c18-17(16(20)21,14-7-2-1-3-8-14)12-19-11-10-13-6-4-5-9-15(13)19;1-9-11(7-8-14)13-12(15-9)10-5-3-2-4-6-10/h1-11H,12H2,(H,20,21);2-6,14H,7-8H2,1H3
InChIKeyVBEDAISXGOJFEH-UHFFFAOYSA-N
MW486.54 g/mol
LogP5.78
Rot. Bonds7

About 2-fluoro-3-indol-1-yl-2-phenylpropanoic acid;2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanol

2-fluoro-3-indol-1-yl-2-phenylpropanoic acid;2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanol (PubChem CID 142216280) has the molecular formula C29H27FN2O4 and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-fluoro-3-indol-1-yl-2-phenylpropanoic acid;2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanol.

Molecular Properties

Compound Name2-fluoro-3-indol-1-yl-2-phenylpropanoic acid;2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanol
PubChem CID142216280
Molecular FormulaC29H27FN2O4
Molecular Weight486.54 g/mol
Exact Mass486.20
IUPAC Name2-fluoro-3-indol-1-yl-2-phenylpropanoic acid;2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanol
SMILESCc1oc(-c2ccccc2)nc1CCO.O=C(O)C(F)(Cn1ccc2ccccc21)c1ccccc1
InChIInChI=1S/C17H14FNO2.C12H13NO2/c18-17(16(20)21,14-7-2-1-3-8-14)12-19-11-10-13-6-4-5-9-15(13)19;1-9-11(7-8-14)13-12(15-9)10-5-3-2-4-6-10/h1-11H,12H2,(H,20,21);2-6,14H,7-8H2,1H3
InChIKeyVBEDAISXGOJFEH-UHFFFAOYSA-N
XLogP5.78
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,3-trifluoro-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-1-yl]methyl]-2-pyrrol-1-ylpropanoic acid
CID 59096879
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 86776642
4-(5-bromopentyl)-5-methyl-2-phenyl-1,3-oxazole;5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)pentan-1-ol
CID 159710828
1-(4-acetylpiperazin-1-yl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propan-1-one
CID 110647873
1-(azepan-1-yl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propan-1-one
CID 110649497
4-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]furan-3-carboxamide
CID 166367638
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
CID 10385776
(2S)-2-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid
CID 119238230
2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid
CID 10188927
4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]benzaldehyde
CID 14456655
5-methyl-2-phenyl-4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-oxazole
CID 24623437
2-[2-(3,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol
CID 82220028

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-indol-1-yl-2-phenylpropanoic acid;2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanol?
The IUPAC name of 2-fluoro-3-indol-1-yl-2-phenylpropanoic acid;2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanol (CID 142216280) is 2-fluoro-3-indol-1-yl-2-phenylpropanoic acid;2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanol.
What is the SMILES notation for 2-fluoro-3-indol-1-yl-2-phenylpropanoic acid;2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanol?
The canonical SMILES for 2-fluoro-3-indol-1-yl-2-phenylpropanoic acid;2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanol is Cc1oc(-c2ccccc2)nc1CCO.O=C(O)C(F)(Cn1ccc2ccccc21)c1ccccc1.
What is the InChIKey of 2-fluoro-3-indol-1-yl-2-phenylpropanoic acid;2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanol?
The InChIKey is VBEDAISXGOJFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2.C12H13NO2/c18-17(16(20)21,14-7-2-1-3-8-14)12-19-11-10-13-6-4-5-9-15(13)19;1-9-11(7-8-14)13-12(15-9)10-5-3-2-4-6-10/h1-11H,12H2,(H,20,21);2-6,14H,7-8H2,1H3.
What are the key properties of 2-fluoro-3-indol-1-yl-2-phenylpropanoic acid;2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanol?
2-fluoro-3-indol-1-yl-2-phenylpropanoic acid;2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanol has a molecular weight of 486.54 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-indol-1-yl-2-phenylpropanoic acid;2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanol is sourced from PubChem (CID 142216280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).