(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one

C24H18FNO5 — CID 42558789

IUPAC(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2ccccc2F)c2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18FNO5/c25-18-7-3-1-5-16(18)13-26-19-8-4-2-6-17(19)24(29,23(26)28)12-20(27)15-9-10-21-22(11-15)31-14-30-21/h1-11,29H,12-14H2/t24-/m1/s1
InChIKeyHKFUIKBAIPRSKS-XMMPIXPASA-N
MW419.41 g/mol
LogP3.56
Rot. Bonds5

About (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one

(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one (PubChem CID 42558789) has the molecular formula C24H18FNO5 and a molecular weight of 419.41 g/mol. Its IUPAC name is (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one
PubChem CID42558789
Molecular FormulaC24H18FNO5
Molecular Weight419.41 g/mol
Exact Mass419.12
IUPAC Name(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2ccccc2F)c2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18FNO5/c25-18-7-3-1-5-16(18)13-26-19-8-4-2-6-17(19)24(29,23(26)28)12-20(27)15-9-10-21-22(11-15)31-14-30-21/h1-11,29H,12-14H2/t24-/m1/s1
InChIKeyHKFUIKBAIPRSKS-XMMPIXPASA-N
XLogP3.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 1287714
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
CID 42559576
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-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 3696835
(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
(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
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-2-ylmethyl)indol-2-one
CID 17078033
(3S)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7647831

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one?
The IUPAC name of (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one (CID 42558789) is (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one is O=C(C[C@]1(O)C(=O)N(Cc2ccccc2F)c2ccccc21)c1ccc2c(c1)OCO2.
What is the InChIKey of (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one?
The InChIKey is HKFUIKBAIPRSKS-XMMPIXPASA-N. The full InChI is InChI=1S/C24H18FNO5/c25-18-7-3-1-5-16(18)13-26-19-8-4-2-6-17(19)24(29,23(26)28)12-20(27)15-9-10-21-22(11-15)31-14-30-21/h1-11,29H,12-14H2/t24-/m1/s1.
What are the key properties of (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one?
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one has a molecular weight of 419.41 g/mol, XLogP of 3.56, 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]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 42558789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).