(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one

C25H20FNO5 — CID 40943701

IUPAC(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2ccc(F)cc2)c2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H20FNO5/c26-18-8-5-16(6-9-18)15-27-20-4-2-1-3-19(20)25(30,24(27)29)14-21(28)17-7-10-22-23(13-17)32-12-11-31-22/h1-10,13,30H,11-12,14-15H2/t25-/m1/s1
InChIKeyVWIZDZVENXYUEH-RUZDIDTESA-N
MW433.44 g/mol
LogP3.60
Rot. Bonds5

About (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one

(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one (PubChem CID 40943701) has the molecular formula C25H20FNO5 and a molecular weight of 433.44 g/mol. Its IUPAC name is (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
PubChem CID40943701
Molecular FormulaC25H20FNO5
Molecular Weight433.44 g/mol
Exact Mass433.13
IUPAC Name(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2ccc(F)cc2)c2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H20FNO5/c26-18-8-5-16(6-9-18)15-27-20-4-2-1-3-19(20)25(30,24(27)29)14-21(28)17-7-10-22-23(13-17)32-12-11-31-22/h1-10,13,30H,11-12,14-15H2/t25-/m1/s1
InChIKeyVWIZDZVENXYUEH-RUZDIDTESA-N
XLogP3.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 17078067
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-2-ylmethyl)indol-2-one
CID 17078033
(3R)-5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1258278
(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 41118403
(3S)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 41118404
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 42558789
(3S)-3-[2-(3-bromophenyl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 1425877
1-[(3-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3442140
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
CID 42559576
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)indol-2-one
CID 7680451
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 1287714
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one
CID 40823341

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one?
The IUPAC name of (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one (CID 40943701) is (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one is O=C(C[C@]1(O)C(=O)N(Cc2ccc(F)cc2)c2ccccc21)c1ccc2c(c1)OCCO2.
What is the InChIKey of (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one?
The InChIKey is VWIZDZVENXYUEH-RUZDIDTESA-N. The full InChI is InChI=1S/C25H20FNO5/c26-18-8-5-16(6-9-18)15-27-20-4-2-1-3-19(20)25(30,24(27)29)14-21(28)17-7-10-22-23(13-17)32-12-11-31-22/h1-10,13,30H,11-12,14-15H2/t25-/m1/s1.
What are the key properties of (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one?
(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one has a molecular weight of 433.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 40943701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).