3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid

C17H14N2O6S — CID 58837923

IUPAC3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2cccnc2)c2cc3c(cc12)OCO3
InChIInChI=1S/C17H14N2O6S/c20-17(21)4-3-11-9-19(26(22,23)12-2-1-5-18-8-12)14-7-16-15(6-13(11)14)24-10-25-16/h1-2,5-9H,3-4,10H2,(H,20,21)
InChIKeyDHMXKTQDEXJKCX-UHFFFAOYSA-N
MW374.37 g/mol
LogP2.02
Rot. Bonds5

About 3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid

3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid (PubChem CID 58837923) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is 3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid
PubChem CID58837923
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Name3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2cccnc2)c2cc3c(cc12)OCO3
InChIInChI=1S/C17H14N2O6S/c20-17(21)4-3-11-9-19(26(22,23)12-2-1-5-18-8-12)14-7-16-15(6-13(11)14)24-10-25-16/h1-2,5-9H,3-4,10H2,(H,20,21)
InChIKeyDHMXKTQDEXJKCX-UHFFFAOYSA-N
XLogP2.02
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[2-(trifluoromethyl)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid
CID 58838111
3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58838256
3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid
CID 18449979
3-[1-(benzenesulfonyl)-5-methylindol-3-yl]propanoic acid
CID 18449981
3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid
CID 18449976
3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58837731
3-[1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58837940
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-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid
CID 58837803
2-[6-(bromomethyl)-1-pyridin-3-ylsulfonylindol-3-yl]ethyl carbamate
CID 175317176
3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58838140

Frequently Asked Questions

What is the IUPAC name of 3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid?
The IUPAC name of 3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid (CID 58837923) is 3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid.
What is the SMILES notation for 3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid?
The canonical SMILES for 3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2cccnc2)c2cc3c(cc12)OCO3.
What is the InChIKey of 3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid?
The InChIKey is DHMXKTQDEXJKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6S/c20-17(21)4-3-11-9-19(26(22,23)12-2-1-5-18-8-12)14-7-16-15(6-13(11)14)24-10-25-16/h1-2,5-9H,3-4,10H2,(H,20,21).
What are the key properties of 3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid?
3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid has a molecular weight of 374.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid is sourced from PubChem (CID 58837923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).