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

C18H15ClF3NO3S — CID 11697389

IUPAC2-[6-chloro-5-methoxy-2-methyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(Cc3ccc(C(F)(F)F)s3)c2cc1Cl
InChIInChI=1S/C18H15ClF3NO3S/c1-9-11(6-17(24)25)12-5-15(26-2)13(19)7-14(12)23(9)8-10-3-4-16(27-10)18(20,21)22/h3-5,7H,6,8H2,1-2H3,(H,24,25)
InChIKeyFJGGPCLODICDDL-UHFFFAOYSA-N
MW417.84 g/mol
LogP5.37
Rot. Bonds5

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

2-[6-chloro-5-methoxy-2-methyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid (PubChem CID 11697389) has the molecular formula C18H15ClF3NO3S and a molecular weight of 417.84 g/mol. Its IUPAC name is 2-[6-chloro-5-methoxy-2-methyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-5-methoxy-2-methyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid
PubChem CID11697389
Molecular FormulaC18H15ClF3NO3S
Molecular Weight417.84 g/mol
Exact Mass417.04
IUPAC Name2-[6-chloro-5-methoxy-2-methyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(Cc3ccc(C(F)(F)F)s3)c2cc1Cl
InChIInChI=1S/C18H15ClF3NO3S/c1-9-11(6-17(24)25)12-5-15(26-2)13(19)7-14(12)23(9)8-10-3-4-16(27-10)18(20,21)22/h3-5,7H,6,8H2,1-2H3,(H,24,25)
InChIKeyFJGGPCLODICDDL-UHFFFAOYSA-N
XLogP5.37
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.84
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-methoxy-2-methyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-5-methoxy-2-methyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid (CID 11697389) is 2-[6-chloro-5-methoxy-2-methyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-5-methoxy-2-methyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-5-methoxy-2-methyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(C)n(Cc3ccc(C(F)(F)F)s3)c2cc1Cl.
What is the InChIKey of 2-[6-chloro-5-methoxy-2-methyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid?
The InChIKey is FJGGPCLODICDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO3S/c1-9-11(6-17(24)25)12-5-15(26-2)13(19)7-14(12)23(9)8-10-3-4-16(27-10)18(20,21)22/h3-5,7H,6,8H2,1-2H3,(H,24,25).
What are the key properties of 2-[6-chloro-5-methoxy-2-methyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid?
2-[6-chloro-5-methoxy-2-methyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid has a molecular weight of 417.84 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-methoxy-2-methyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 11697389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).