2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]acetic acid

C26H16F9NO3 — CID 10030729

IUPAC2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc21
InChIInChI=1S/C26H16F9NO3/c27-24(28,29)18-8-14(9-19(11-18)25(30,31)32)7-17-12-36(13-23(37)38)22-6-3-16(10-21(17)22)15-1-4-20(5-2-15)39-26(33,34)35/h1-6,8-12H,7,13H2,(H,37,38)
InChIKeyQIYXDVNECXQWIL-UHFFFAOYSA-N
MW561.40 g/mol
LogP7.92
Rot. Bonds6

About 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]acetic acid

2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]acetic acid (PubChem CID 10030729) has the molecular formula C26H16F9NO3 and a molecular weight of 561.40 g/mol. Its IUPAC name is 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]acetic acid
PubChem CID10030729
Molecular FormulaC26H16F9NO3
Molecular Weight561.40 g/mol
Exact Mass561.10
IUPAC Name2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc21
InChIInChI=1S/C26H16F9NO3/c27-24(28,29)18-8-14(9-19(11-18)25(30,31)32)7-17-12-36(13-23(37)38)22-6-3-16(10-21(17)22)15-1-4-20(5-2-15)39-26(33,34)35/h1-6,8-12H,7,13H2,(H,37,38)
InChIKeyQIYXDVNECXQWIL-UHFFFAOYSA-N
XLogP7.92
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.40
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]acetic acid (CID 10030729) is 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]acetic acid is O=C(O)Cn1cc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc21.
What is the InChIKey of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]acetic acid?
The InChIKey is QIYXDVNECXQWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F9NO3/c27-24(28,29)18-8-14(9-19(11-18)25(30,31)32)7-17-12-36(13-23(37)38)22-6-3-16(10-21(17)22)15-1-4-20(5-2-15)39-26(33,34)35/h1-6,8-12H,7,13H2,(H,37,38).
What are the key properties of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]acetic acid?
2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]acetic acid has a molecular weight of 561.40 g/mol, XLogP of 7.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]acetic acid is sourced from PubChem (CID 10030729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).