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

C18H13ClF3NO4 — CID 68616764

IUPAC2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]acetic acid
SMILESCc1c(Oc2ccc(Cl)cc2)c2cc(OC(F)(F)F)ccc2n1CC(=O)O
InChIInChI=1S/C18H13ClF3NO4/c1-10-17(26-12-4-2-11(19)3-5-12)14-8-13(27-18(20,21)22)6-7-15(14)23(10)9-16(24)25/h2-8H,9H2,1H3,(H,24,25)
InChIKeyMFDTUBAKXWOCMS-UHFFFAOYSA-N
MW399.75 g/mol
LogP5.38
Rot. Bonds5

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

2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]acetic acid (PubChem CID 68616764) has the molecular formula C18H13ClF3NO4 and a molecular weight of 399.75 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]acetic acid
PubChem CID68616764
Molecular FormulaC18H13ClF3NO4
Molecular Weight399.75 g/mol
Exact Mass399.05
IUPAC Name2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]acetic acid
SMILESCc1c(Oc2ccc(Cl)cc2)c2cc(OC(F)(F)F)ccc2n1CC(=O)O
InChIInChI=1S/C18H13ClF3NO4/c1-10-17(26-12-4-2-11(19)3-5-12)14-8-13(27-18(20,21)22)6-7-15(14)23(10)9-16(24)25/h2-8H,9H2,1H3,(H,24,25)
InChIKeyMFDTUBAKXWOCMS-UHFFFAOYSA-N
XLogP5.38
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.75
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-2-(2-chloro-5-((3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)-1H-indol-1-yl)methyl)phenoxy)propanoic acid
CID 24849963
2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic Acid
CID 11222822
3-(4-Chlorophenoxy)-2-methyl-4-[(methylsulfonyl)amino]-1H-indole-1-acetic acid
CID 11611215
2-[4-Acetamido-3-(4-chlorophenoxy)-2-methylindol-1-yl]acetic acid
CID 11682247
3-(4-Chlorophenoxy)-5-fluoro-2-methyl-1H-indole-1-acetic acid
CID 11688573
2-[3-(4-Chlorophenoxy)-2-methyl-4-phenylindol-1-yl]acetic acid
CID 57402607
US10954193, Example 135
CID 117929395
US10954193, Example 5
CID 117928987
US10954193, Example 43
CID 117929261
9-[3-(4-Chlorophenoxy)propyl]-6-methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
CID 155526406
9-[3-(4-Chlorophenoxy)propyl]-8-methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
CID 155549510
2-[2-Chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 18438771

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]acetic acid (CID 68616764) is 2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]acetic acid is Cc1c(Oc2ccc(Cl)cc2)c2cc(OC(F)(F)F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]acetic acid?
The InChIKey is MFDTUBAKXWOCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO4/c1-10-17(26-12-4-2-11(19)3-5-12)14-8-13(27-18(20,21)22)6-7-15(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-(trifluoromethoxy)indol-1-yl]acetic acid?
2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]acetic acid has a molecular weight of 399.75 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]acetic acid is sourced from PubChem (CID 68616764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).