3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]propanoic acid

C22H19F6NO3 — CID 10298167

IUPAC3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C)c1c[nH]c2ccc(Oc3c(C(F)(F)F)cc(CCC(=O)O)cc3C(F)(F)F)cc12
InChIInChI=1S/C22H19F6NO3/c1-11(2)15-10-29-18-5-4-13(9-14(15)18)32-20-16(21(23,24)25)7-12(3-6-19(30)31)8-17(20)22(26,27)28/h4-5,7-11,29H,3,6H2,1-2H3,(H,30,31)
InChIKeyNMTUNXAZFPBDHE-UHFFFAOYSA-N
MW459.39 g/mol
LogP7.14
Rot. Bonds6

About 3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]propanoic acid

3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]propanoic acid (PubChem CID 10298167) has the molecular formula C22H19F6NO3 and a molecular weight of 459.39 g/mol. Its IUPAC name is 3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]propanoic acid
PubChem CID10298167
Molecular FormulaC22H19F6NO3
Molecular Weight459.39 g/mol
Exact Mass459.13
IUPAC Name3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C)c1c[nH]c2ccc(Oc3c(C(F)(F)F)cc(CCC(=O)O)cc3C(F)(F)F)cc12
InChIInChI=1S/C22H19F6NO3/c1-11(2)15-10-29-18-5-4-13(9-14(15)18)32-20-16(21(23,24)25)7-12(3-6-19(30)31)8-17(20)22(26,27)28/h4-5,7-11,29H,3,6H2,1-2H3,(H,30,31)
InChIKeyNMTUNXAZFPBDHE-UHFFFAOYSA-N
XLogP7.14
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]propanoic acid (CID 10298167) is 3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]propanoic acid is CC(C)c1c[nH]c2ccc(Oc3c(C(F)(F)F)cc(CCC(=O)O)cc3C(F)(F)F)cc12.
What is the InChIKey of 3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is NMTUNXAZFPBDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6NO3/c1-11(2)15-10-29-18-5-4-13(9-14(15)18)32-20-16(21(23,24)25)7-12(3-6-19(30)31)8-17(20)22(26,27)28/h4-5,7-11,29H,3,6H2,1-2H3,(H,30,31).
What are the key properties of 3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]propanoic acid?
3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 459.39 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 10298167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).