3-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]phenol

C23H18F6N2O3 — CID 11641582

IUPAC3-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]phenol
SMILESCc1oc(-c2cccc(O)c2)nc1Cn1c(C)cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C23H18F6N2O3/c1-12-8-15-9-16(21(33,22(24,25)26)23(27,28)29)6-7-19(15)31(12)11-18-13(2)34-20(30-18)14-4-3-5-17(32)10-14/h3-10,32-33H,11H2,1-2H3
InChIKeyKNTKZSTYICOKPY-UHFFFAOYSA-N
MW484.40 g/mol
LogP5.98
Rot. Bonds4

About 3-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]phenol

3-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]phenol (PubChem CID 11641582) has the molecular formula C23H18F6N2O3 and a molecular weight of 484.40 g/mol. Its IUPAC name is 3-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]phenol.

Molecular Properties

Compound Name3-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]phenol
PubChem CID11641582
Molecular FormulaC23H18F6N2O3
Molecular Weight484.40 g/mol
Exact Mass484.12
IUPAC Name3-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]phenol
SMILESCc1oc(-c2cccc(O)c2)nc1Cn1c(C)cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C23H18F6N2O3/c1-12-8-15-9-16(21(33,22(24,25)26)23(27,28)29)6-7-19(15)31(12)11-18-13(2)34-20(30-18)14-4-3-5-17(32)10-14/h3-10,32-33H,11H2,1-2H3
InChIKeyKNTKZSTYICOKPY-UHFFFAOYSA-N
XLogP5.98
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.40
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]phenol?
The IUPAC name of 3-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]phenol (CID 11641582) is 3-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]phenol.
What is the SMILES notation for 3-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]phenol?
The canonical SMILES for 3-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]phenol is Cc1oc(-c2cccc(O)c2)nc1Cn1c(C)cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 3-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]phenol?
The InChIKey is KNTKZSTYICOKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N2O3/c1-12-8-15-9-16(21(33,22(24,25)26)23(27,28)29)6-7-19(15)31(12)11-18-13(2)34-20(30-18)14-4-3-5-17(32)10-14/h3-10,32-33H,11H2,1-2H3.
What are the key properties of 3-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]phenol?
3-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]phenol has a molecular weight of 484.40 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]phenol is sourced from PubChem (CID 11641582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).