3-[5-[2-(trifluoromethoxy)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid

C19H14F3NO7S — CID 58837971

IUPAC3-[5-[2-(trifluoromethoxy)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccccc2OC(F)(F)F)c2cc3c(cc12)OCO3
InChIInChI=1S/C19H14F3NO7S/c20-19(21,22)30-14-3-1-2-4-17(14)31(26,27)23-9-11(5-6-18(24)25)12-7-15-16(8-13(12)23)29-10-28-15/h1-4,7-9H,5-6,10H2,(H,24,25)
InChIKeyIAMNEWZQEPOGBA-UHFFFAOYSA-N
MW457.38 g/mol
LogP3.52
Rot. Bonds6

About 3-[5-[2-(trifluoromethoxy)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid

3-[5-[2-(trifluoromethoxy)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid (PubChem CID 58837971) has the molecular formula C19H14F3NO7S and a molecular weight of 457.38 g/mol. Its IUPAC name is 3-[5-[2-(trifluoromethoxy)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(trifluoromethoxy)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid
PubChem CID58837971
Molecular FormulaC19H14F3NO7S
Molecular Weight457.38 g/mol
Exact Mass457.04
IUPAC Name3-[5-[2-(trifluoromethoxy)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccccc2OC(F)(F)F)c2cc3c(cc12)OCO3
InChIInChI=1S/C19H14F3NO7S/c20-19(21,22)30-14-3-1-2-4-17(14)31(26,27)23-9-11(5-6-18(24)25)12-7-15-16(8-13(12)23)29-10-28-15/h1-4,7-9H,5-6,10H2,(H,24,25)
InChIKeyIAMNEWZQEPOGBA-UHFFFAOYSA-N
XLogP3.52
TPSA104.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-[2-(trifluoromethoxy)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(trifluoromethoxy)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid?
The IUPAC name of 3-[5-[2-(trifluoromethoxy)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid (CID 58837971) is 3-[5-[2-(trifluoromethoxy)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-(trifluoromethoxy)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-(trifluoromethoxy)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2ccccc2OC(F)(F)F)c2cc3c(cc12)OCO3.
What is the InChIKey of 3-[5-[2-(trifluoromethoxy)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid?
The InChIKey is IAMNEWZQEPOGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO7S/c20-19(21,22)30-14-3-1-2-4-17(14)31(26,27)23-9-11(5-6-18(24)25)12-7-15-16(8-13(12)23)29-10-28-15/h1-4,7-9H,5-6,10H2,(H,24,25).
What are the key properties of 3-[5-[2-(trifluoromethoxy)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid?
3-[5-[2-(trifluoromethoxy)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid has a molecular weight of 457.38 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(trifluoromethoxy)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid is sourced from PubChem (CID 58837971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).