3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one

C21H15F3N2O6 — CID 68708521

IUPAC3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2C1(CO)c1nc2c(cc1O)OCO2
InChIInChI=1S/C21H15F3N2O6/c22-21(23,24)16-6-5-11(32-16)8-26-13-4-2-1-3-12(13)20(9-27,19(26)29)17-14(28)7-15-18(25-17)31-10-30-15/h1-7,27-28H,8-10H2
InChIKeyFAPHNQULGMBVHM-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.95
Rot. Bonds4

About 3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one

3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one (PubChem CID 68708521) has the molecular formula C21H15F3N2O6 and a molecular weight of 448.35 g/mol. Its IUPAC name is 3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one.

Molecular Properties

Compound Name3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
PubChem CID68708521
Molecular FormulaC21H15F3N2O6
Molecular Weight448.35 g/mol
Exact Mass448.09
IUPAC Name3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2C1(CO)c1nc2c(cc1O)OCO2
InChIInChI=1S/C21H15F3N2O6/c22-21(23,24)16-6-5-11(32-16)8-26-13-4-2-1-3-12(13)20(9-27,19(26)29)17-14(28)7-15-18(25-17)31-10-30-15/h1-7,27-28H,8-10H2
InChIKeyFAPHNQULGMBVHM-UHFFFAOYSA-N
XLogP2.95
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The IUPAC name of 3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one (CID 68708521) is 3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one.
What is the SMILES notation for 3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The canonical SMILES for 3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one is O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2C1(CO)c1nc2c(cc1O)OCO2.
What is the InChIKey of 3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The InChIKey is FAPHNQULGMBVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O6/c22-21(23,24)16-6-5-11(32-16)8-26-13-4-2-1-3-12(13)20(9-27,19(26)29)17-14(28)7-15-18(25-17)31-10-30-15/h1-7,27-28H,8-10H2.
What are the key properties of 3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one has a molecular weight of 448.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one is sourced from PubChem (CID 68708521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).