3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid

C23H20N2O7S — CID 58838140

IUPAC3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
SMILESCOC(=O)c1cc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(-c4cccnc4)ccc32)oc1C
InChIInChI=1S/C23H20N2O7S/c1-14-18(23(28)31-2)11-22(32-14)33(29,30)25-13-17(6-8-21(26)27)19-10-15(5-7-20(19)25)16-4-3-9-24-12-16/h3-5,7,9-13H,6,8H2,1-2H3,(H,26,27)
InChIKeyRWGJTLAGKFMOMO-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.65
Rot. Bonds7

About 3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid

3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid (PubChem CID 58838140) has the molecular formula C23H20N2O7S and a molecular weight of 468.49 g/mol. Its IUPAC name is 3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
PubChem CID58838140
Molecular FormulaC23H20N2O7S
Molecular Weight468.49 g/mol
Exact Mass468.10
IUPAC Name3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
SMILESCOC(=O)c1cc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(-c4cccnc4)ccc32)oc1C
InChIInChI=1S/C23H20N2O7S/c1-14-18(23(28)31-2)11-22(32-14)33(29,30)25-13-17(6-8-21(26)27)19-10-15(5-7-20(19)25)16-4-3-9-24-12-16/h3-5,7,9-13H,6,8H2,1-2H3,(H,26,27)
InChIKeyRWGJTLAGKFMOMO-UHFFFAOYSA-N
XLogP3.65
TPSA128.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid (CID 58838140) is 3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid is COC(=O)c1cc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(-c4cccnc4)ccc32)oc1C.
What is the InChIKey of 3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
The InChIKey is RWGJTLAGKFMOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7S/c1-14-18(23(28)31-2)11-22(32-14)33(29,30)25-13-17(6-8-21(26)27)19-10-15(5-7-20(19)25)16-4-3-9-24-12-16/h3-5,7,9-13H,6,8H2,1-2H3,(H,26,27).
What are the key properties of 3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid has a molecular weight of 468.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid is sourced from PubChem (CID 58838140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).