2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid

C20H17ClF3NO3 — CID 58443424

IUPAC2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(Cc3cccc(C(F)(F)F)c3)c2cc1Cl
InChIInChI=1S/C20H17ClF3NO3/c1-11-14(8-19(26)27)15-7-18(28-2)16(21)9-17(15)25(11)10-12-4-3-5-13(6-12)20(22,23)24/h3-7,9H,8,10H2,1-2H3,(H,26,27)
InChIKeyVBQCMEUDQZTYQX-UHFFFAOYSA-N
MW411.81 g/mol
LogP5.31
Rot. Bonds5

About 2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid

2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid (PubChem CID 58443424) has the molecular formula C20H17ClF3NO3 and a molecular weight of 411.81 g/mol. Its IUPAC name is 2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
PubChem CID58443424
Molecular FormulaC20H17ClF3NO3
Molecular Weight411.81 g/mol
Exact Mass411.08
IUPAC Name2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(Cc3cccc(C(F)(F)F)c3)c2cc1Cl
InChIInChI=1S/C20H17ClF3NO3/c1-11-14(8-19(26)27)15-7-18(28-2)16(21)9-17(15)25(11)10-12-4-3-5-13(6-12)20(22,23)24/h3-7,9H,8,10H2,1-2H3,(H,26,27)
InChIKeyVBQCMEUDQZTYQX-UHFFFAOYSA-N
XLogP5.31
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.81
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-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

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid (CID 58443424) is 2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(C)n(Cc3cccc(C(F)(F)F)c3)c2cc1Cl.
What is the InChIKey of 2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid?
The InChIKey is VBQCMEUDQZTYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NO3/c1-11-14(8-19(26)27)15-7-18(28-2)16(21)9-17(15)25(11)10-12-4-3-5-13(6-12)20(22,23)24/h3-7,9H,8,10H2,1-2H3,(H,26,27).
What are the key properties of 2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid?
2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid has a molecular weight of 411.81 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 58443424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).