5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one

C21H13F4NO6 — CID 58872541

IUPAC5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2ccc(F)cc2C1(O)c1cc2c(cc1O)OCO2
InChIInChI=1S/C21H13F4NO6/c22-10-1-3-14-12(5-10)20(29,13-6-16-17(7-15(13)27)31-9-30-16)19(28)26(14)8-11-2-4-18(32-11)21(23,24)25/h1-7,27,29H,8-9H2
InChIKeyVMXFALZIAWDTTO-UHFFFAOYSA-N
MW451.33 g/mol
LogP3.65
Rot. Bonds3

About 5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one

5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one (PubChem CID 58872541) has the molecular formula C21H13F4NO6 and a molecular weight of 451.33 g/mol. Its IUPAC name is 5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one.

Molecular Properties

Compound Name5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
PubChem CID58872541
Molecular FormulaC21H13F4NO6
Molecular Weight451.33 g/mol
Exact Mass451.07
IUPAC Name5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2ccc(F)cc2C1(O)c1cc2c(cc1O)OCO2
InChIInChI=1S/C21H13F4NO6/c22-10-1-3-14-12(5-10)20(29,13-6-16-17(7-15(13)27)31-9-30-16)19(28)26(14)8-11-2-4-18(32-11)21(23,24)25/h1-7,27,29H,8-9H2
InChIKeyVMXFALZIAWDTTO-UHFFFAOYSA-N
XLogP3.65
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxy-3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 68710369
3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 123841269
3-hydroxy-3-(7-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 68597542
3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 67357135
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 51357549
4'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263526
6-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydro-[1,4]dioxino[2,3-f]indole-8,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-7-one
CID 59352361
3-hydroxy-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one
CID 67357306
(3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 86699455
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-3-methyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 118123537
6-fluoro-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one
CID 59352139
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3,6,7-tetrahydrofuro[3,2-g]chromene-5,3'-indole]-2'-one
CID 46195425

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The IUPAC name of 5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one (CID 58872541) is 5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one.
What is the SMILES notation for 5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The canonical SMILES for 5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one is O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccc(F)cc2C1(O)c1cc2c(cc1O)OCO2.
What is the InChIKey of 5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The InChIKey is VMXFALZIAWDTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4NO6/c22-10-1-3-14-12(5-10)20(29,13-6-16-17(7-15(13)27)31-9-30-16)19(28)26(14)8-11-2-4-18(32-11)21(23,24)25/h1-7,27,29H,8-9H2.
What are the key properties of 5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one has a molecular weight of 451.33 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one is sourced from PubChem (CID 58872541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).