3-hydroxy-4-[6-(4-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indol-7-yl]-2H-furan-5-one

C20H15NO5 — CID 141458754

IUPAC3-hydroxy-4-[6-(4-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indol-7-yl]-2H-furan-5-one
SMILESCc1ccc(-c2[nH]c3cc4c(cc3c2C2=C(O)COC2=O)OCO4)cc1
InChIInChI=1S/C20H15NO5/c1-10-2-4-11(5-3-10)19-17(18-14(22)8-24-20(18)23)12-6-15-16(26-9-25-15)7-13(12)21-19/h2-7,21-22H,8-9H2,1H3
InChIKeyJEPGBWMFHSLJTA-UHFFFAOYSA-N
MW349.34 g/mol
LogP3.70
Rot. Bonds2

About 3-hydroxy-4-[6-(4-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indol-7-yl]-2H-furan-5-one

3-hydroxy-4-[6-(4-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indol-7-yl]-2H-furan-5-one (PubChem CID 141458754) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is 3-hydroxy-4-[6-(4-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indol-7-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-4-[6-(4-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indol-7-yl]-2H-furan-5-one
PubChem CID141458754
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Name3-hydroxy-4-[6-(4-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indol-7-yl]-2H-furan-5-one
SMILESCc1ccc(-c2[nH]c3cc4c(cc3c2C2=C(O)COC2=O)OCO4)cc1
InChIInChI=1S/C20H15NO5/c1-10-2-4-11(5-3-10)19-17(18-14(22)8-24-20(18)23)12-6-15-16(26-9-25-15)7-13(12)21-19/h2-7,21-22H,8-9H2,1H3
InChIKeyJEPGBWMFHSLJTA-UHFFFAOYSA-N
XLogP3.70
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[6-(4-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indol-7-yl]-2H-furan-5-one?
The IUPAC name of 3-hydroxy-4-[6-(4-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indol-7-yl]-2H-furan-5-one (CID 141458754) is 3-hydroxy-4-[6-(4-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indol-7-yl]-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-4-[6-(4-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indol-7-yl]-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-4-[6-(4-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indol-7-yl]-2H-furan-5-one is Cc1ccc(-c2[nH]c3cc4c(cc3c2C2=C(O)COC2=O)OCO4)cc1.
What is the InChIKey of 3-hydroxy-4-[6-(4-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indol-7-yl]-2H-furan-5-one?
The InChIKey is JEPGBWMFHSLJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5/c1-10-2-4-11(5-3-10)19-17(18-14(22)8-24-20(18)23)12-6-15-16(26-9-25-15)7-13(12)21-19/h2-7,21-22H,8-9H2,1H3.
What are the key properties of 3-hydroxy-4-[6-(4-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indol-7-yl]-2H-furan-5-one?
3-hydroxy-4-[6-(4-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indol-7-yl]-2H-furan-5-one has a molecular weight of 349.34 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[6-(4-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indol-7-yl]-2H-furan-5-one is sourced from PubChem (CID 141458754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).