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

C21H15BrFNO3S — CID 40878367

IUPAC(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21)c1ccc(Br)s1
InChIInChI=1S/C21H15BrFNO3S/c22-19-9-8-18(28-19)17(25)11-21(27)15-6-1-2-7-16(15)24(20(21)26)12-13-4-3-5-14(23)10-13/h1-10,27H,11-12H2/t21-/m1/s1
InChIKeyKNFOCRCBEYFTNC-OAQYLSRUSA-N
MW460.32 g/mol
LogP4.66
Rot. Bonds5

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

(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one (PubChem CID 40878367) has the molecular formula C21H15BrFNO3S and a molecular weight of 460.32 g/mol. Its IUPAC name is (3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one
PubChem CID40878367
Molecular FormulaC21H15BrFNO3S
Molecular Weight460.32 g/mol
Exact Mass458.99
IUPAC Name(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21)c1ccc(Br)s1
InChIInChI=1S/C21H15BrFNO3S/c22-19-9-8-18(28-19)17(25)11-21(27)15-6-1-2-7-16(15)24(20(21)26)12-13-4-3-5-14(23)10-13/h1-10,27H,11-12H2/t21-/m1/s1
InChIKeyKNFOCRCBEYFTNC-OAQYLSRUSA-N
XLogP4.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 3708418
(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 6589583
1-[(3-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3442140
(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 40878364
(3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 7282038
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 2968130
1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2956599
(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 9350048
(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 1330612
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one
CID 3741581
(3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 98168710
4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
CID 2195982

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one?
The IUPAC name of (3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one (CID 40878367) is (3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one is O=C(C[C@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21)c1ccc(Br)s1.
What is the InChIKey of (3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one?
The InChIKey is KNFOCRCBEYFTNC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H15BrFNO3S/c22-19-9-8-18(28-19)17(25)11-21(27)15-6-1-2-7-16(15)24(20(21)26)12-13-4-3-5-14(23)10-13/h1-10,27H,11-12H2/t21-/m1/s1.
What are the key properties of (3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one?
(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one has a molecular weight of 460.32 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 40878367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).