3-[1-[5-(furan-3-yl)thiophen-2-yl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid

C20H19NO6S2 — CID 71213422

IUPAC3-[1-[5-(furan-3-yl)thiophen-2-yl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1ccc(-c2ccoc2)s1
InChIInChI=1S/C20H19NO6S2/c1-26-15-3-4-17-16(10-15)13(2-6-19(22)23)11-21(17)29(24,25)20-7-5-18(28-20)14-8-9-27-12-14/h3-5,7-10,12-13H,2,6,11H2,1H3,(H,22,23)
InChIKeyDMNPEQXGRBHHSW-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.17
Rot. Bonds7

About 3-[1-[5-(furan-3-yl)thiophen-2-yl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid

3-[1-[5-(furan-3-yl)thiophen-2-yl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 71213422) has the molecular formula C20H19NO6S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-[1-[5-(furan-3-yl)thiophen-2-yl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-(furan-3-yl)thiophen-2-yl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
PubChem CID71213422
Molecular FormulaC20H19NO6S2
Molecular Weight433.51 g/mol
Exact Mass433.07
IUPAC Name3-[1-[5-(furan-3-yl)thiophen-2-yl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1ccc(-c2ccoc2)s1
InChIInChI=1S/C20H19NO6S2/c1-26-15-3-4-17-16(10-15)13(2-6-19(22)23)11-21(17)29(24,25)20-7-5-18(28-20)14-8-9-27-12-14/h3-5,7-10,12-13H,2,6,11H2,1H3,(H,22,23)
InChIKeyDMNPEQXGRBHHSW-UHFFFAOYSA-N
XLogP4.17
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(furan-3-yl)thiophen-2-yl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[5-(furan-3-yl)thiophen-2-yl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid (CID 71213422) is 3-[1-[5-(furan-3-yl)thiophen-2-yl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-(furan-3-yl)thiophen-2-yl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-(furan-3-yl)thiophen-2-yl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid is COc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1ccc(-c2ccoc2)s1.
What is the InChIKey of 3-[1-[5-(furan-3-yl)thiophen-2-yl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
The InChIKey is DMNPEQXGRBHHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S2/c1-26-15-3-4-17-16(10-15)13(2-6-19(22)23)11-21(17)29(24,25)20-7-5-18(28-20)14-8-9-27-12-14/h3-5,7-10,12-13H,2,6,11H2,1H3,(H,22,23).
What are the key properties of 3-[1-[5-(furan-3-yl)thiophen-2-yl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
3-[1-[5-(furan-3-yl)thiophen-2-yl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 433.51 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(furan-3-yl)thiophen-2-yl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 71213422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).