2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid

C19H17F6NO2 — CID 143454957

IUPAC2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
SMILESO=C(O)CC1CCCc2c(C(F)(F)F)cn(Cc3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C19H17F6NO2/c20-18(21,22)13-6-4-11(5-7-13)9-26-10-15(19(23,24)25)14-3-1-2-12(17(14)26)8-16(27)28/h4-7,10,12H,1-3,8-9H2,(H,27,28)
InChIKeyVVPNFSCEYBIUMI-UHFFFAOYSA-N
MW405.34 g/mol
LogP5.47
Rot. Bonds4

About 2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid

2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid (PubChem CID 143454957) has the molecular formula C19H17F6NO2 and a molecular weight of 405.34 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
PubChem CID143454957
Molecular FormulaC19H17F6NO2
Molecular Weight405.34 g/mol
Exact Mass405.12
IUPAC Name2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
SMILESO=C(O)CC1CCCc2c(C(F)(F)F)cn(Cc3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C19H17F6NO2/c20-18(21,22)13-6-4-11(5-7-13)9-26-10-15(19(23,24)25)14-3-1-2-12(17(14)26)8-16(27)28/h4-7,10,12H,1-3,8-9H2,(H,27,28)
InChIKeyVVPNFSCEYBIUMI-UHFFFAOYSA-N
XLogP5.47
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.34
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 58986283
2-[3-tert-butyl-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 58986245
2-[3-(2-amino-4-chlorophenyl)-2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 89165836
2-[3-phenyl-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 11597689
2-[6,8-difluoro-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 14372514
2-[12-(2,4-dichlorophenyl)-11-methyl-9-(trifluoromethyl)-1,2,3,4,6,11-hexahydroindolo[1,2-b]isoquinolin-4-yl]acetic acid
CID 162581522
2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid
CID 58460185
2-[1-[(1S)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-propan-2-yl-3-pyridin-4-yl-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 70315202
cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 143215802
2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 11581192
2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetic acid
CID 169221936
2-[(1S)-6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 6604920

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid (CID 143454957) is 2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid is O=C(O)CC1CCCc2c(C(F)(F)F)cn(Cc3ccc(C(F)(F)F)cc3)c21.
What is the InChIKey of 2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?
The InChIKey is VVPNFSCEYBIUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6NO2/c20-18(21,22)13-6-4-11(5-7-13)9-26-10-15(19(23,24)25)14-3-1-2-12(17(14)26)8-16(27)28/h4-7,10,12H,1-3,8-9H2,(H,27,28).
What are the key properties of 2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?
2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid has a molecular weight of 405.34 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid is sourced from PubChem (CID 143454957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).