1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid

C21H16F3NO6 — CID 170751219

IUPAC1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid
SMILESCOC(=O)CC1COc2cc(-n3c(C(=O)O)cc4ccc(OC(F)(F)F)cc43)ccc21
InChIInChI=1S/C21H16F3NO6/c1-29-19(26)7-12-10-30-18-8-13(3-5-15(12)18)25-16-9-14(31-21(22,23)24)4-2-11(16)6-17(25)20(27)28/h2-6,8-9,12H,7,10H2,1H3,(H,27,28)
InChIKeyUNVLOTHEIILRIW-UHFFFAOYSA-N
MW435.35 g/mol
LogP4.27
Rot. Bonds5

About 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid

1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid (PubChem CID 170751219) has the molecular formula C21H16F3NO6 and a molecular weight of 435.35 g/mol. Its IUPAC name is 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid
PubChem CID170751219
Molecular FormulaC21H16F3NO6
Molecular Weight435.35 g/mol
Exact Mass435.09
IUPAC Name1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid
SMILESCOC(=O)CC1COc2cc(-n3c(C(=O)O)cc4ccc(OC(F)(F)F)cc43)ccc21
InChIInChI=1S/C21H16F3NO6/c1-29-19(26)7-12-10-30-18-8-13(3-5-15(12)18)25-16-9-14(31-21(22,23)24)4-2-11(16)6-17(25)20(27)28/h2-6,8-9,12H,7,10H2,1H3,(H,27,28)
InChIKeyUNVLOTHEIILRIW-UHFFFAOYSA-N
XLogP4.27
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
The IUPAC name of 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid (CID 170751219) is 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
The canonical SMILES for 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid is COC(=O)CC1COc2cc(-n3c(C(=O)O)cc4ccc(OC(F)(F)F)cc43)ccc21.
What is the InChIKey of 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
The InChIKey is UNVLOTHEIILRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO6/c1-29-19(26)7-12-10-30-18-8-13(3-5-15(12)18)25-16-9-14(31-21(22,23)24)4-2-11(16)6-17(25)20(27)28/h2-6,8-9,12H,7,10H2,1H3,(H,27,28).
What are the key properties of 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid has a molecular weight of 435.35 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid is sourced from PubChem (CID 170751219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).