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

C20H13ClF3NO2S — CID 138662597

IUPAC2-[6-chloro-2-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetic acid
SMILESCc1c(-c2csc3cc(C(F)(F)F)ccc23)c2ccc(Cl)cc2n1CC(=O)O
InChIInChI=1S/C20H13ClF3NO2S/c1-10-19(14-5-3-12(21)7-16(14)25(10)8-18(26)27)15-9-28-17-6-11(20(22,23)24)2-4-13(15)17/h2-7,9H,8H2,1H3,(H,26,27)
InChIKeyJWAWFJGLRBDMRK-UHFFFAOYSA-N
MW423.84 g/mol
LogP6.59
Rot. Bonds3

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

2-[6-chloro-2-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetic acid (PubChem CID 138662597) has the molecular formula C20H13ClF3NO2S and a molecular weight of 423.84 g/mol. Its IUPAC name is 2-[6-chloro-2-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-2-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetic acid
PubChem CID138662597
Molecular FormulaC20H13ClF3NO2S
Molecular Weight423.84 g/mol
Exact Mass423.03
IUPAC Name2-[6-chloro-2-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetic acid
SMILESCc1c(-c2csc3cc(C(F)(F)F)ccc23)c2ccc(Cl)cc2n1CC(=O)O
InChIInChI=1S/C20H13ClF3NO2S/c1-10-19(14-5-3-12(21)7-16(14)25(10)8-18(26)27)15-9-28-17-6-11(20(22,23)24)2-4-13(15)17/h2-7,9H,8H2,1H3,(H,26,27)
InChIKeyJWAWFJGLRBDMRK-UHFFFAOYSA-N
XLogP6.59
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.84
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[6-chloro-2-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetic acid (CID 138662597) is 2-[6-chloro-2-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-2-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-2-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetic acid is Cc1c(-c2csc3cc(C(F)(F)F)ccc23)c2ccc(Cl)cc2n1CC(=O)O.
What is the InChIKey of 2-[6-chloro-2-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetic acid?
The InChIKey is JWAWFJGLRBDMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3NO2S/c1-10-19(14-5-3-12(21)7-16(14)25(10)8-18(26)27)15-9-28-17-6-11(20(22,23)24)2-4-13(15)17/h2-7,9H,8H2,1H3,(H,26,27).
What are the key properties of 2-[6-chloro-2-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetic acid?
2-[6-chloro-2-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetic acid has a molecular weight of 423.84 g/mol, XLogP of 6.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 138662597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).