4-[3-(1-butylindol-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol;propan-1-ol;1,1,1-trifluoropropane

C27H34F3N3O3 — CID 143554765

IUPAC4-[3-(1-butylindol-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol;propan-1-ol;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.CCCCn1ccc2c(-c3noc(-c4ccc(O)c(C)c4)n3)cccc21.CCCO
InChIInChI=1S/C21H21N3O2.C3H5F3.C3H8O/c1-3-4-11-24-12-10-16-17(6-5-7-18(16)24)20-22-21(26-23-20)15-8-9-19(25)14(2)13-15;1-2-3(4,5)6;1-2-3-4/h5-10,12-13,25H,3-4,11H2,1-2H3;2H2,1H3;4H,2-3H2,1H3
InChIKeyABWNQHPFHRCJBO-UHFFFAOYSA-N
MW505.58 g/mol
LogP7.52
Rot. Bonds6

About 4-[3-(1-butylindol-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol;propan-1-ol;1,1,1-trifluoropropane

4-[3-(1-butylindol-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol;propan-1-ol;1,1,1-trifluoropropane (PubChem CID 143554765) has the molecular formula C27H34F3N3O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 4-[3-(1-butylindol-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol;propan-1-ol;1,1,1-trifluoropropane.

Molecular Properties

Compound Name4-[3-(1-butylindol-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol;propan-1-ol;1,1,1-trifluoropropane
PubChem CID143554765
Molecular FormulaC27H34F3N3O3
Molecular Weight505.58 g/mol
Exact Mass505.26
IUPAC Name4-[3-(1-butylindol-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol;propan-1-ol;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.CCCCn1ccc2c(-c3noc(-c4ccc(O)c(C)c4)n3)cccc21.CCCO
InChIInChI=1S/C21H21N3O2.C3H5F3.C3H8O/c1-3-4-11-24-12-10-16-17(6-5-7-18(16)24)20-22-21(26-23-20)15-8-9-19(25)14(2)13-15;1-2-3(4,5)6;1-2-3-4/h5-10,12-13,25H,3-4,11H2,1-2H3;2H2,1H3;4H,2-3H2,1H3
InChIKeyABWNQHPFHRCJBO-UHFFFAOYSA-N
XLogP7.52
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-butylindol-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol;propan-1-ol;1,1,1-trifluoropropane?
The IUPAC name of 4-[3-(1-butylindol-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol;propan-1-ol;1,1,1-trifluoropropane (CID 143554765) is 4-[3-(1-butylindol-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol;propan-1-ol;1,1,1-trifluoropropane.
What is the SMILES notation for 4-[3-(1-butylindol-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol;propan-1-ol;1,1,1-trifluoropropane?
The canonical SMILES for 4-[3-(1-butylindol-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol;propan-1-ol;1,1,1-trifluoropropane is CCC(F)(F)F.CCCCn1ccc2c(-c3noc(-c4ccc(O)c(C)c4)n3)cccc21.CCCO.
What is the InChIKey of 4-[3-(1-butylindol-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol;propan-1-ol;1,1,1-trifluoropropane?
The InChIKey is ABWNQHPFHRCJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2.C3H5F3.C3H8O/c1-3-4-11-24-12-10-16-17(6-5-7-18(16)24)20-22-21(26-23-20)15-8-9-19(25)14(2)13-15;1-2-3(4,5)6;1-2-3-4/h5-10,12-13,25H,3-4,11H2,1-2H3;2H2,1H3;4H,2-3H2,1H3.
What are the key properties of 4-[3-(1-butylindol-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol;propan-1-ol;1,1,1-trifluoropropane?
4-[3-(1-butylindol-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol;propan-1-ol;1,1,1-trifluoropropane has a molecular weight of 505.58 g/mol, XLogP of 7.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-butylindol-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol;propan-1-ol;1,1,1-trifluoropropane is sourced from PubChem (CID 143554765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).