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'}

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Related Compounds

2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 58957239
2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane
CID 91166502
2-[1-benzyl-5-methoxy-6-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]indol-3-yl]acetic acid
CID 57113922
2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane
CID 91341000
N-[(1-benzyl-5-methoxy-2,6-dimethylindol-3-yl)methyl]-3-(trifluoromethyl)aniline
CID 67916623
ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
CID 151007121
2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid
CID 87323193
2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453730
methyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate
CID 71070781
2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid
CID 23368758
2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid
CID 46214284

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).