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

C22H16F3NO6 — CID 123841269

IUPAC3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2C1(CO)c1cc2c(cc1O)OCO2
InChIInChI=1S/C22H16F3NO6/c23-22(24,25)19-6-5-12(32-19)9-26-15-4-2-1-3-13(15)21(10-27,20(26)29)14-7-17-18(8-16(14)28)31-11-30-17/h1-8,27-28H,9-11H2
InChIKeySMOYQYZOIYNVOQ-UHFFFAOYSA-N
MW447.37 g/mol
LogP3.56
Rot. Bonds4

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

3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one (PubChem CID 123841269) has the molecular formula C22H16F3NO6 and a molecular weight of 447.37 g/mol. Its IUPAC name is 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one.

Molecular Properties

Compound Name3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
PubChem CID123841269
Molecular FormulaC22H16F3NO6
Molecular Weight447.37 g/mol
Exact Mass447.09
IUPAC Name3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2C1(CO)c1cc2c(cc1O)OCO2
InChIInChI=1S/C22H16F3NO6/c23-22(24,25)19-6-5-12(32-19)9-26-15-4-2-1-3-13(15)21(10-27,20(26)29)14-7-17-18(8-16(14)28)31-11-30-17/h1-8,27-28H,9-11H2
InChIKeySMOYQYZOIYNVOQ-UHFFFAOYSA-N
XLogP3.56
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 53.56
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
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 51357549
5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 58872541
(3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 86699455
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
1-(3-butoxypropyl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)indol-2-one
CID 71195175
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
3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 67357135
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-3-methyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 118123537
(3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one
CID 86699464
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3,6,7-tetrahydrofuro[3,2-g]chromene-5,3'-indole]-2'-one
CID 46195425
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

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The IUPAC name of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one (CID 123841269) is 3-(6-hydroxy-1,3-benzodioxol-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-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The canonical SMILES for 3-(6-hydroxy-1,3-benzodioxol-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)c1cc2c(cc1O)OCO2.
What is the InChIKey of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The InChIKey is SMOYQYZOIYNVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO6/c23-22(24,25)19-6-5-12(32-19)9-26-15-4-2-1-3-13(15)21(10-27,20(26)29)14-7-17-18(8-16(14)28)31-11-30-17/h1-8,27-28H,9-11H2.
What are the key properties of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one has a molecular weight of 447.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one is sourced from PubChem (CID 123841269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).