3-methyl-1-[3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]phenyl]azetidin-3-ol

C29H28F6N2O2 — CID 123710314

About 3-methyl-1-[3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]phenyl]azetidin-3-ol

3-methyl-1-[3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]phenyl]azetidin-3-ol (PubChem CID 123710314) has the molecular formula C29H28F6N2O2 and a molecular weight of 550.54 g/mol. Its IUPAC name is 3-methyl-1-[3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]phenyl]azetidin-3-ol.

Molecular Properties

• Compound Name: 3-methyl-1-[3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]phenyl]azetidin-3-ol
• PubChem CID: 123710314
• Molecular Formula: C29H28F6N2O2
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.21
• IUPAC Name: 3-methyl-1-[3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]phenyl]azetidin-3-ol
• SMILES: CC1(O)CN(c2cccc(CC3(c4cccc(OC(F)(F)F)c4)CN(CCC(F)(F)F)c4ccccc43)c2)C1
• InChI: InChI=1S/C29H28F6N2O2/c1-26(38)17-37(18-26)22-8-4-6-20(14-22)16-27(21-7-5-9-23(15-21)39-29(33,34)35)19-36(13-12-28(30,31)32)25-11-3-2-10-24(25)27/h2-11,14-15,38H,12-13,16-19H2,1H3
• InChIKey: LWTYANLSMGECKV-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]phenyl]azetidin-3-ol?

The IUPAC name of 3-methyl-1-[3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]phenyl]azetidin-3-ol (CID 123710314) is 3-methyl-1-[3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]phenyl]azetidin-3-ol.

What is the SMILES notation for 3-methyl-1-[3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]phenyl]azetidin-3-ol?

The canonical SMILES for 3-methyl-1-[3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]phenyl]azetidin-3-ol is CC1(O)CN(c2cccc(CC3(c4cccc(OC(F)(F)F)c4)CN(CCC(F)(F)F)c4ccccc43)c2)C1.

What is the InChIKey of 3-methyl-1-[3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]phenyl]azetidin-3-ol?

The InChIKey is LWTYANLSMGECKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N2O2/c1-26(38)17-37(18-26)22-8-4-6-20(14-22)16-27(21-7-5-9-23(15-21)39-29(33,34)35)19-36(13-12-28(30,31)32)25-11-3-2-10-24(25)27/h2-11,14-15,38H,12-13,16-19H2,1H3.

What are the key properties of 3-methyl-1-[3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]phenyl]azetidin-3-ol?

3-methyl-1-[3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]phenyl]azetidin-3-ol has a molecular weight of 550.54 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]phenyl]azetidin-3-ol is sourced from PubChem (CID 123710314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).