2-[6-[[2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]indol-1-yl]acetic acid

C25H18F6N2O4 — CID 11226238

IUPAC2-[6-[[2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]indol-1-yl]acetic acid
SMILESCc1nc(-c2ccc(OC(F)(F)F)cc2)cc(C(F)(F)F)c1COc1ccc2ccn(CC(=O)O)c2c1
InChIInChI=1S/C25H18F6N2O4/c1-14-19(13-36-18-7-4-16-8-9-33(12-23(34)35)22(16)10-18)20(24(26,27)28)11-21(32-14)15-2-5-17(6-3-15)37-25(29,30)31/h2-11H,12-13H2,1H3,(H,34,35)
InChIKeyYHUQRJJRJJDTMH-UHFFFAOYSA-N
MW524.42 g/mol
LogP6.59
Rot. Bonds7

About 2-[6-[[2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]indol-1-yl]acetic acid

2-[6-[[2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]indol-1-yl]acetic acid (PubChem CID 11226238) has the molecular formula C25H18F6N2O4 and a molecular weight of 524.42 g/mol. Its IUPAC name is 2-[6-[[2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]indol-1-yl]acetic acid
PubChem CID11226238
Molecular FormulaC25H18F6N2O4
Molecular Weight524.42 g/mol
Exact Mass524.12
IUPAC Name2-[6-[[2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]indol-1-yl]acetic acid
SMILESCc1nc(-c2ccc(OC(F)(F)F)cc2)cc(C(F)(F)F)c1COc1ccc2ccn(CC(=O)O)c2c1
InChIInChI=1S/C25H18F6N2O4/c1-14-19(13-36-18-7-4-16-8-9-33(12-23(34)35)22(16)10-18)20(24(26,27)28)11-21(32-14)15-2-5-17(6-3-15)37-25(29,30)31/h2-11H,12-13H2,1H3,(H,34,35)
InChIKeyYHUQRJJRJJDTMH-UHFFFAOYSA-N
XLogP6.59
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.42
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[6-[[2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]indol-1-yl]acetic acid (CID 11226238) is 2-[6-[[2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[[2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[6-[[2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]indol-1-yl]acetic acid is Cc1nc(-c2ccc(OC(F)(F)F)cc2)cc(C(F)(F)F)c1COc1ccc2ccn(CC(=O)O)c2c1.
What is the InChIKey of 2-[6-[[2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]indol-1-yl]acetic acid?
The InChIKey is YHUQRJJRJJDTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N2O4/c1-14-19(13-36-18-7-4-16-8-9-33(12-23(34)35)22(16)10-18)20(24(26,27)28)11-21(32-14)15-2-5-17(6-3-15)37-25(29,30)31/h2-11H,12-13H2,1H3,(H,34,35).
What are the key properties of 2-[6-[[2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]indol-1-yl]acetic acid?
2-[6-[[2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]indol-1-yl]acetic acid has a molecular weight of 524.42 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11226238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).