2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic acid

C18H13ClF3NO3 — CID 11222822

IUPAC2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic acid
SMILESCc1c(Oc2ccc(Cl)cc2)c2cc(C(F)(F)F)ccc2n1CC(=O)O
InChIInChI=1S/C18H13ClF3NO3/c1-10-17(26-13-5-3-12(19)4-6-13)14-8-11(18(20,21)22)2-7-15(14)23(10)9-16(24)25/h2-8H,9H2,1H3,(H,24,25)
InChIKeyMOMVCWJBFVNKBI-UHFFFAOYSA-N
MW383.75 g/mol
LogP5.50
Rot. Bonds4

About 2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic acid

2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic acid (PubChem CID 11222822) has the molecular formula C18H13ClF3NO3 and a molecular weight of 383.75 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic acid
PubChem CID11222822
Molecular FormulaC18H13ClF3NO3
Molecular Weight383.75 g/mol
Exact Mass383.05
IUPAC Name2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic acid
SMILESCc1c(Oc2ccc(Cl)cc2)c2cc(C(F)(F)F)ccc2n1CC(=O)O
InChIInChI=1S/C18H13ClF3NO3/c1-10-17(26-13-5-3-12(19)4-6-13)14-8-11(18(20,21)22)2-7-15(14)23(10)9-16(24)25/h2-8H,9H2,1H3,(H,24,25)
InChIKeyMOMVCWJBFVNKBI-UHFFFAOYSA-N
XLogP5.50
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.75
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic acid (CID 11222822) is 2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic acid is Cc1c(Oc2ccc(Cl)cc2)c2cc(C(F)(F)F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic acid?
The InChIKey is MOMVCWJBFVNKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO3/c1-10-17(26-13-5-3-12(19)4-6-13)14-8-11(18(20,21)22)2-7-15(14)23(10)9-16(24)25/h2-8H,9H2,1H3,(H,24,25).
What are the key properties of 2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic acid?
2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic acid has a molecular weight of 383.75 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic acid is sourced from PubChem (CID 11222822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).