2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid

C22H20F3NO4 — CID 22669887

IUPAC2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)cc(C(F)(F)F)c1Oc1ccc2[nH]cc(CC3CC3)c2c1
InChIInChI=1S/C22H20F3NO4/c1-12-6-16(29-11-20(27)28)9-18(22(23,24)25)21(12)30-15-4-5-19-17(8-15)14(10-26-19)7-13-2-3-13/h4-6,8-10,13,26H,2-3,7,11H2,1H3,(H,27,28)
InChIKeySYDBUZHVFRQAHC-UHFFFAOYSA-N
MW419.40 g/mol
LogP5.70
Rot. Bonds7

About 2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid

2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 22669887) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
PubChem CID22669887
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Name2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)cc(C(F)(F)F)c1Oc1ccc2[nH]cc(CC3CC3)c2c1
InChIInChI=1S/C22H20F3NO4/c1-12-6-16(29-11-20(27)28)9-18(22(23,24)25)21(12)30-15-4-5-19-17(8-15)14(10-26-19)7-13-2-3-13/h4-6,8-10,13,26H,2-3,7,11H2,1H3,(H,27,28)
InChIKeySYDBUZHVFRQAHC-UHFFFAOYSA-N
XLogP5.70
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid (CID 22669887) is 2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid is Cc1cc(OCC(=O)O)cc(C(F)(F)F)c1Oc1ccc2[nH]cc(CC3CC3)c2c1.
What is the InChIKey of 2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is SYDBUZHVFRQAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4/c1-12-6-16(29-11-20(27)28)9-18(22(23,24)25)21(12)30-15-4-5-19-17(8-15)14(10-26-19)7-13-2-3-13/h4-6,8-10,13,26H,2-3,7,11H2,1H3,(H,27,28).
What are the key properties of 2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid?
2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 419.40 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 22669887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).