2-[3-chloro-4-[(3-cyclohexyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid

C23H21ClF3NO3 — CID 22669380

IUPAC2-[3-chloro-4-[(3-cyclohexyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)c(Oc2ccc3[nH]cc(C4CCCCC4)c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H21ClF3NO3/c24-19-9-13(10-21(29)30)8-18(23(25,26)27)22(19)31-15-6-7-20-16(11-15)17(12-28-20)14-4-2-1-3-5-14/h6-9,11-12,14,28H,1-5,10H2,(H,29,30)
InChIKeyAWHCNKRFHCEIAN-UHFFFAOYSA-N
MW451.87 g/mol
LogP7.31
Rot. Bonds5

About 2-[3-chloro-4-[(3-cyclohexyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid

2-[3-chloro-4-[(3-cyclohexyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid (PubChem CID 22669380) has the molecular formula C23H21ClF3NO3 and a molecular weight of 451.87 g/mol. Its IUPAC name is 2-[3-chloro-4-[(3-cyclohexyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[(3-cyclohexyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid
PubChem CID22669380
Molecular FormulaC23H21ClF3NO3
Molecular Weight451.87 g/mol
Exact Mass451.12
IUPAC Name2-[3-chloro-4-[(3-cyclohexyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)c(Oc2ccc3[nH]cc(C4CCCCC4)c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H21ClF3NO3/c24-19-9-13(10-21(29)30)8-18(23(25,26)27)22(19)31-15-6-7-20-16(11-15)17(12-28-20)14-4-2-1-3-5-14/h6-9,11-12,14,28H,1-5,10H2,(H,29,30)
InChIKeyAWHCNKRFHCEIAN-UHFFFAOYSA-N
XLogP7.31
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.87
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(3-cyclohexyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[(3-cyclohexyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid (CID 22669380) is 2-[3-chloro-4-[(3-cyclohexyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[(3-cyclohexyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[(3-cyclohexyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid is O=C(O)Cc1cc(Cl)c(Oc2ccc3[nH]cc(C4CCCCC4)c3c2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[3-chloro-4-[(3-cyclohexyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is AWHCNKRFHCEIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3NO3/c24-19-9-13(10-21(29)30)8-18(23(25,26)27)22(19)31-15-6-7-20-16(11-15)17(12-28-20)14-4-2-1-3-5-14/h6-9,11-12,14,28H,1-5,10H2,(H,29,30).
What are the key properties of 2-[3-chloro-4-[(3-cyclohexyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid?
2-[3-chloro-4-[(3-cyclohexyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 451.87 g/mol, XLogP of 7.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(3-cyclohexyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 22669380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).