(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one

C25H18F3NO5 — CID 42559576

IUPAC(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H18F3NO5/c26-25(27,28)17-5-3-4-15(10-17)13-29-19-7-2-1-6-18(19)24(32,23(29)31)12-20(30)16-8-9-21-22(11-16)34-14-33-21/h1-11,32H,12-14H2/t24-/m1/s1
InChIKeyFIAQSDXSIRBSNF-XMMPIXPASA-N
MW469.42 g/mol
LogP4.44
Rot. Bonds5

About (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one

(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one (PubChem CID 42559576) has the molecular formula C25H18F3NO5 and a molecular weight of 469.42 g/mol. Its IUPAC name is (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
PubChem CID42559576
Molecular FormulaC25H18F3NO5
Molecular Weight469.42 g/mol
Exact Mass469.11
IUPAC Name(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H18F3NO5/c26-25(27,28)17-5-3-4-15(10-17)13-29-19-7-2-1-6-18(19)24(32,23(29)31)12-20(30)16-8-9-21-22(11-16)34-14-33-21/h1-11,32H,12-14H2/t24-/m1/s1
InChIKeyFIAQSDXSIRBSNF-XMMPIXPASA-N
XLogP4.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
CID 40823101
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 42558789
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 1287714
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 3696835
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 17078067
(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 40943701
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-2-ylmethyl)indol-2-one
CID 17078033
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one
CID 7281165
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ylmethyl)indol-2-one
CID 17078154
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one
CID 17131930
1-[(3-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3442140
(3S)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 41118404

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?
The IUPAC name of (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one (CID 42559576) is (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one.
What is the SMILES notation for (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?
The canonical SMILES for (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one is O=C(C[C@]1(O)C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc2c(c1)OCO2.
What is the InChIKey of (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?
The InChIKey is FIAQSDXSIRBSNF-XMMPIXPASA-N. The full InChI is InChI=1S/C25H18F3NO5/c26-25(27,28)17-5-3-4-15(10-17)13-29-19-7-2-1-6-18(19)24(32,23(29)31)12-20(30)16-8-9-21-22(11-16)34-14-33-21/h1-11,32H,12-14H2/t24-/m1/s1.
What are the key properties of (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one has a molecular weight of 469.42 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 42559576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).