3,3-dipropyl-1H-2-benzofuran;1-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-3-yl]ethanone

C37H39F3N2O3 — CID 143391030

IUPAC3,3-dipropyl-1H-2-benzofuran;1-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-3-yl]ethanone
SMILESCC(=O)c1c(C)n(Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c2ccccc12.CCCC1(CCC)OCc2ccccc21
InChIInChI=1S/C23H19F3N2O2.C14H20O/c1-13-21(14(2)29)18-6-4-5-7-20(18)28(13)12-19-15(3)30-22(27-19)16-8-10-17(11-9-16)23(24,25)26;1-3-9-14(10-4-2)13-8-6-5-7-12(13)11-15-14/h4-11H,12H2,1-3H3;5-8H,3-4,9-11H2,1-2H3
InChIKeyZUKZSEDJLLEKPW-UHFFFAOYSA-N
MW616.72 g/mol
LogP10.20
Rot. Bonds8

About 3,3-dipropyl-1H-2-benzofuran;1-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-3-yl]ethanone

3,3-dipropyl-1H-2-benzofuran;1-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-3-yl]ethanone (PubChem CID 143391030) has the molecular formula C37H39F3N2O3 and a molecular weight of 616.72 g/mol. Its IUPAC name is 3,3-dipropyl-1H-2-benzofuran;1-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name3,3-dipropyl-1H-2-benzofuran;1-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-3-yl]ethanone
PubChem CID143391030
Molecular FormulaC37H39F3N2O3
Molecular Weight616.72 g/mol
Exact Mass616.29
IUPAC Name3,3-dipropyl-1H-2-benzofuran;1-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-3-yl]ethanone
SMILESCC(=O)c1c(C)n(Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c2ccccc12.CCCC1(CCC)OCc2ccccc21
InChIInChI=1S/C23H19F3N2O2.C14H20O/c1-13-21(14(2)29)18-6-4-5-7-20(18)28(13)12-19-15(3)30-22(27-19)16-8-10-17(11-9-16)23(24,25)26;1-3-9-14(10-4-2)13-8-6-5-7-12(13)11-15-14/h4-11H,12H2,1-3H3;5-8H,3-4,9-11H2,1-2H3
InChIKeyZUKZSEDJLLEKPW-UHFFFAOYSA-N
XLogP10.20
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dipropyl-1H-2-benzofuran;1-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-3-yl]ethanone?
The IUPAC name of 3,3-dipropyl-1H-2-benzofuran;1-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-3-yl]ethanone (CID 143391030) is 3,3-dipropyl-1H-2-benzofuran;1-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-3-yl]ethanone.
What is the SMILES notation for 3,3-dipropyl-1H-2-benzofuran;1-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-3-yl]ethanone?
The canonical SMILES for 3,3-dipropyl-1H-2-benzofuran;1-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-3-yl]ethanone is CC(=O)c1c(C)n(Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c2ccccc12.CCCC1(CCC)OCc2ccccc21.
What is the InChIKey of 3,3-dipropyl-1H-2-benzofuran;1-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-3-yl]ethanone?
The InChIKey is ZUKZSEDJLLEKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2.C14H20O/c1-13-21(14(2)29)18-6-4-5-7-20(18)28(13)12-19-15(3)30-22(27-19)16-8-10-17(11-9-16)23(24,25)26;1-3-9-14(10-4-2)13-8-6-5-7-12(13)11-15-14/h4-11H,12H2,1-3H3;5-8H,3-4,9-11H2,1-2H3.
What are the key properties of 3,3-dipropyl-1H-2-benzofuran;1-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-3-yl]ethanone?
3,3-dipropyl-1H-2-benzofuran;1-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-3-yl]ethanone has a molecular weight of 616.72 g/mol, XLogP of 10.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dipropyl-1H-2-benzofuran;1-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-3-yl]ethanone is sourced from PubChem (CID 143391030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).