1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid

C16H17F3N2O6S — CID 18185290

IUPAC1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Cn1c(C(=O)O)cc2cc(NS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C16H17F3N2O6S/c1-15(2,3)27-13(22)8-21-11-5-4-10(20-28(25,26)16(17,18)19)6-9(11)7-12(21)14(23)24/h4-7,20H,8H2,1-3H3,(H,23,24)
InChIKeyXDRLHIPTBGTIEP-UHFFFAOYSA-N
MW422.38 g/mol
LogP2.94
Rot. Bonds5

About 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid

1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid (PubChem CID 18185290) has the molecular formula C16H17F3N2O6S and a molecular weight of 422.38 g/mol. Its IUPAC name is 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid
PubChem CID18185290
Molecular FormulaC16H17F3N2O6S
Molecular Weight422.38 g/mol
Exact Mass422.08
IUPAC Name1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Cn1c(C(=O)O)cc2cc(NS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C16H17F3N2O6S/c1-15(2,3)27-13(22)8-21-11-5-4-10(20-28(25,26)16(17,18)19)6-9(11)7-12(21)14(23)24/h4-7,20H,8H2,1-3H3,(H,23,24)
InChIKeyXDRLHIPTBGTIEP-UHFFFAOYSA-N
XLogP2.94
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
The IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid (CID 18185290) is 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid is CC(C)(C)OC(=O)Cn1c(C(=O)O)cc2cc(NS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
The InChIKey is XDRLHIPTBGTIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O6S/c1-15(2,3)27-13(22)8-21-11-5-4-10(20-28(25,26)16(17,18)19)6-9(11)7-12(21)14(23)24/h4-7,20H,8H2,1-3H3,(H,23,24).
What are the key properties of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid?
1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid has a molecular weight of 422.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid is sourced from PubChem (CID 18185290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).