2-[1-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]indol-3-yl]acetic acid;3-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]indol-3-yl]propanoic acid

C50H40F6N2O5 — CID 87893907

IUPAC2-[1-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]indol-3-yl]acetic acid;3-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]indol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2ccccc12.O=C(O)Cc1cn(Cc2cccc(OCc3ccc(C(F)(F)F)cc3)c2)c2ccccc12
InChIInChI=1S/C25H20F3NO3.C25H20F3NO2/c26-25(27,28)20-10-8-17(9-11-20)16-32-21-5-3-4-18(12-21)14-29-15-19(13-24(30)31)22-6-1-2-7-23(22)29;26-25(27,28)21-12-9-19(10-13-21)18-7-5-17(6-8-18)15-29-16-20(11-14-24(30)31)22-3-1-2-4-23(22)29/h1-12,15H,13-14,16H2,(H,30,31);1-10,12-13,16H,11,14-15H2,(H,30,31)
InChIKeyKZNVWWYABIBFSJ-UHFFFAOYSA-N
MW862.87 g/mol
LogP12.31
Rot. Bonds13

About 2-[1-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]indol-3-yl]acetic acid;3-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]indol-3-yl]propanoic acid

2-[1-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]indol-3-yl]acetic acid;3-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]indol-3-yl]propanoic acid (PubChem CID 87893907) has the molecular formula C50H40F6N2O5 and a molecular weight of 862.87 g/mol. Its IUPAC name is 2-[1-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]indol-3-yl]acetic acid;3-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]indol-3-yl]acetic acid;3-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]indol-3-yl]propanoic acid
PubChem CID87893907
Molecular FormulaC50H40F6N2O5
Molecular Weight862.87 g/mol
Exact Mass862.28
IUPAC Name2-[1-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]indol-3-yl]acetic acid;3-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]indol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2ccccc12.O=C(O)Cc1cn(Cc2cccc(OCc3ccc(C(F)(F)F)cc3)c2)c2ccccc12
InChIInChI=1S/C25H20F3NO3.C25H20F3NO2/c26-25(27,28)20-10-8-17(9-11-20)16-32-21-5-3-4-18(12-21)14-29-15-19(13-24(30)31)22-6-1-2-7-23(22)29;26-25(27,28)21-12-9-19(10-13-21)18-7-5-17(6-8-18)15-29-16-20(11-14-24(30)31)22-3-1-2-4-23(22)29/h1-12,15H,13-14,16H2,(H,30,31);1-10,12-13,16H,11,14-15H2,(H,30,31)
InChIKeyKZNVWWYABIBFSJ-UHFFFAOYSA-N
XLogP12.31
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.87
LogP ≤ 512.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]indol-3-yl]acetic acid;3-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]indol-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]indol-3-yl]acetic acid;3-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]indol-3-yl]propanoic acid?
The IUPAC name of 2-[1-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]indol-3-yl]acetic acid;3-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]indol-3-yl]propanoic acid (CID 87893907) is 2-[1-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]indol-3-yl]acetic acid;3-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]indol-3-yl]acetic acid;3-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]indol-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]indol-3-yl]acetic acid;3-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]indol-3-yl]propanoic acid is O=C(O)CCc1cn(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2ccccc12.O=C(O)Cc1cn(Cc2cccc(OCc3ccc(C(F)(F)F)cc3)c2)c2ccccc12.
What is the InChIKey of 2-[1-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]indol-3-yl]acetic acid;3-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]indol-3-yl]propanoic acid?
The InChIKey is KZNVWWYABIBFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO3.C25H20F3NO2/c26-25(27,28)20-10-8-17(9-11-20)16-32-21-5-3-4-18(12-21)14-29-15-19(13-24(30)31)22-6-1-2-7-23(22)29;26-25(27,28)21-12-9-19(10-13-21)18-7-5-17(6-8-18)15-29-16-20(11-14-24(30)31)22-3-1-2-4-23(22)29/h1-12,15H,13-14,16H2,(H,30,31);1-10,12-13,16H,11,14-15H2,(H,30,31).
What are the key properties of 2-[1-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]indol-3-yl]acetic acid;3-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]indol-3-yl]propanoic acid?
2-[1-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]indol-3-yl]acetic acid;3-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]indol-3-yl]propanoic acid has a molecular weight of 862.87 g/mol, XLogP of 12.31, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]indol-3-yl]acetic acid;3-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 87893907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).