(3S)-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one

C21H18BrNO4S — CID 41063483

IUPAC(3S)-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
SMILESCc1coc(C)c1C(=O)C[C@@]1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21
InChIInChI=1S/C21H18BrNO4S/c1-12-11-27-13(2)19(12)18(24)9-21(26)16-8-14(22)5-6-17(16)23(20(21)25)10-15-4-3-7-28-15/h3-8,11,26H,9-10H2,1-2H3/t21-/m0/s1
InChIKeyFUAVHBGHGRASTI-NRFANRHFSA-N
MW460.35 g/mol
LogP4.73
Rot. Bonds5

About (3S)-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one

(3S)-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one (PubChem CID 41063483) has the molecular formula C21H18BrNO4S and a molecular weight of 460.35 g/mol. Its IUPAC name is (3S)-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
PubChem CID41063483
Molecular FormulaC21H18BrNO4S
Molecular Weight460.35 g/mol
Exact Mass459.01
IUPAC Name(3S)-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
SMILESCc1coc(C)c1C(=O)C[C@@]1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21
InChIInChI=1S/C21H18BrNO4S/c1-12-11-27-13(2)19(12)18(24)9-21(26)16-8-14(22)5-6-17(16)23(20(21)25)10-15-4-3-7-28-15/h3-8,11,26H,9-10H2,1-2H3/t21-/m0/s1
InChIKeyFUAVHBGHGRASTI-NRFANRHFSA-N
XLogP4.73
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4586156
(3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 40918699
5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131320
5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131316
(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 40874559
(3R)-5-chloro-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 1259352
(3R)-1-benzyl-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1295142
(3S)-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 7280994
5-chloro-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131287
5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one
CID 2968147
(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40878298
3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131251

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one?
The IUPAC name of (3S)-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one (CID 41063483) is (3S)-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one?
The canonical SMILES for (3S)-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one is Cc1coc(C)c1C(=O)C[C@@]1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21.
What is the InChIKey of (3S)-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one?
The InChIKey is FUAVHBGHGRASTI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18BrNO4S/c1-12-11-27-13(2)19(12)18(24)9-21(26)16-8-14(22)5-6-17(16)23(20(21)25)10-15-4-3-7-28-15/h3-8,11,26H,9-10H2,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one?
(3S)-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one has a molecular weight of 460.35 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one is sourced from PubChem (CID 41063483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).