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

C20H17ClF3NO3 — CID 22669397

IUPAC2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(CC(=O)O)cc3C(F)(F)F)cc12
InChIInChI=1S/C20H17ClF3NO3/c1-10(2)14-9-25-17-4-3-12(8-13(14)17)28-19-15(20(22,23)24)5-11(6-16(19)21)7-18(26)27/h3-6,8-10,25H,7H2,1-2H3,(H,26,27)
InChIKeyBYYBLVCKRUOWFJ-UHFFFAOYSA-N
MW411.81 g/mol
LogP6.38
Rot. Bonds5

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

2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid (PubChem CID 22669397) has the molecular formula C20H17ClF3NO3 and a molecular weight of 411.81 g/mol. Its IUPAC name is 2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid
PubChem CID22669397
Molecular FormulaC20H17ClF3NO3
Molecular Weight411.81 g/mol
Exact Mass411.08
IUPAC Name2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(CC(=O)O)cc3C(F)(F)F)cc12
InChIInChI=1S/C20H17ClF3NO3/c1-10(2)14-9-25-17-4-3-12(8-13(14)17)28-19-15(20(22,23)24)5-11(6-16(19)21)7-18(26)27/h3-6,8-10,25H,7H2,1-2H3,(H,26,27)
InChIKeyBYYBLVCKRUOWFJ-UHFFFAOYSA-N
XLogP6.38
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.81
LogP ≤ 56.38
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-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid (CID 22669397) is 2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid is CC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(CC(=O)O)cc3C(F)(F)F)cc12.
What is the InChIKey of 2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is BYYBLVCKRUOWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NO3/c1-10(2)14-9-25-17-4-3-12(8-13(14)17)28-19-15(20(22,23)24)5-11(6-16(19)21)7-18(26)27/h3-6,8-10,25H,7H2,1-2H3,(H,26,27).
What are the key properties of 2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid?
2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 411.81 g/mol, XLogP of 6.38, 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-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 22669397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).