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

C19H14F3NO6S — CID 58838111

IUPAC3-[5-[2-(trifluoromethyl)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccccc2C(F)(F)F)c2cc3c(cc12)OCO3
InChIInChI=1S/C19H14F3NO6S/c20-19(21,22)13-3-1-2-4-17(13)30(26,27)23-9-11(5-6-18(24)25)12-7-15-16(8-14(12)23)29-10-28-15/h1-4,7-9H,5-6,10H2,(H,24,25)
InChIKeySQGMSCVYQXUBRH-UHFFFAOYSA-N
MW441.38 g/mol
LogP3.64
Rot. Bonds5

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

3-[5-[2-(trifluoromethyl)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid (PubChem CID 58838111) has the molecular formula C19H14F3NO6S and a molecular weight of 441.38 g/mol. Its IUPAC name is 3-[5-[2-(trifluoromethyl)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(trifluoromethyl)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid
PubChem CID58838111
Molecular FormulaC19H14F3NO6S
Molecular Weight441.38 g/mol
Exact Mass441.05
IUPAC Name3-[5-[2-(trifluoromethyl)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccccc2C(F)(F)F)c2cc3c(cc12)OCO3
InChIInChI=1S/C19H14F3NO6S/c20-19(21,22)13-3-1-2-4-17(13)30(26,27)23-9-11(5-6-18(24)25)12-7-15-16(8-14(12)23)29-10-28-15/h1-4,7-9H,5-6,10H2,(H,24,25)
InChIKeySQGMSCVYQXUBRH-UHFFFAOYSA-N
XLogP3.64
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid
CID 58837923
3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid
CID 58837911
3-[5-propan-2-yloxy-1-[2-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58838173
3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid
CID 18449979
3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid
CID 18449976
3-[1-(benzenesulfonyl)-5-methylindol-3-yl]propanoic acid
CID 18449981
3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 89376158
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
3-[2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84677751
3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid
CID 117197320
3-[5-chloro-1-(2-fluoro-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid
CID 141220176
3-[5-chloro-1-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid
CID 58056480

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(trifluoromethyl)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid?
The IUPAC name of 3-[5-[2-(trifluoromethyl)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid (CID 58838111) is 3-[5-[2-(trifluoromethyl)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-(trifluoromethyl)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-(trifluoromethyl)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2ccccc2C(F)(F)F)c2cc3c(cc12)OCO3.
What is the InChIKey of 3-[5-[2-(trifluoromethyl)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid?
The InChIKey is SQGMSCVYQXUBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO6S/c20-19(21,22)13-3-1-2-4-17(13)30(26,27)23-9-11(5-6-18(24)25)12-7-15-16(8-14(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-(trifluoromethyl)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid?
3-[5-[2-(trifluoromethyl)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid has a molecular weight of 441.38 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(trifluoromethyl)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid is sourced from PubChem (CID 58838111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).