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

C21H24F3NO2 — CID 58986283

IUPAC2-[2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
SMILESCC(C)c1cc2c(n1Cc1ccc(C(F)(F)F)cc1)C(CC(=O)O)CCC2
InChIInChI=1S/C21H24F3NO2/c1-13(2)18-10-15-4-3-5-16(11-19(26)27)20(15)25(18)12-14-6-8-17(9-7-14)21(22,23)24/h6-10,13,16H,3-5,11-12H2,1-2H3,(H,26,27)
InChIKeyVPXCHCWYULSVKO-UHFFFAOYSA-N
MW379.42 g/mol
LogP5.57
Rot. Bonds5

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

2-[2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid (PubChem CID 58986283) has the molecular formula C21H24F3NO2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid.

Molecular Properties

Compound Name2-[2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
PubChem CID58986283
Molecular FormulaC21H24F3NO2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name2-[2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
SMILESCC(C)c1cc2c(n1Cc1ccc(C(F)(F)F)cc1)C(CC(=O)O)CCC2
InChIInChI=1S/C21H24F3NO2/c1-13(2)18-10-15-4-3-5-16(11-19(26)27)20(15)25(18)12-14-6-8-17(9-7-14)21(22,23)24/h6-10,13,16H,3-5,11-12H2,1-2H3,(H,26,27)
InChIKeyVPXCHCWYULSVKO-UHFFFAOYSA-N
XLogP5.57
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?
The IUPAC name of 2-[2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid (CID 58986283) is 2-[2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid.
What is the SMILES notation for 2-[2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?
The canonical SMILES for 2-[2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid is CC(C)c1cc2c(n1Cc1ccc(C(F)(F)F)cc1)C(CC(=O)O)CCC2.
What is the InChIKey of 2-[2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?
The InChIKey is VPXCHCWYULSVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO2/c1-13(2)18-10-15-4-3-5-16(11-19(26)27)20(15)25(18)12-14-6-8-17(9-7-14)21(22,23)24/h6-10,13,16H,3-5,11-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?
2-[2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid has a molecular weight of 379.42 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid is sourced from PubChem (CID 58986283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).