(3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one

C22H17Br2NO3S — CID 98168710

IUPAC(3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccc(Br)s1
InChIInChI=1S/C22H17Br2NO3S/c23-15-6-7-17-16(12-15)22(28,13-18(26)19-8-9-20(24)29-19)21(27)25(17)11-10-14-4-2-1-3-5-14/h1-9,12,28H,10-11,13H2/t22-/m0/s1
InChIKeyXGZHAHPHCKYHBH-QFIPXVFZSA-N
MW535.26 g/mol
LogP5.32
Rot. Bonds6

About (3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one

(3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one (PubChem CID 98168710) has the molecular formula C22H17Br2NO3S and a molecular weight of 535.26 g/mol. Its IUPAC name is (3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
PubChem CID98168710
Molecular FormulaC22H17Br2NO3S
Molecular Weight535.26 g/mol
Exact Mass532.93
IUPAC Name(3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccc(Br)s1
InChIInChI=1S/C22H17Br2NO3S/c23-15-6-7-17-16(12-15)22(28,13-18(26)19-8-9-20(24)29-19)21(27)25(17)11-10-14-4-2-1-3-5-14/h1-9,12,28H,10-11,13H2/t22-/m0/s1
InChIKeyXGZHAHPHCKYHBH-QFIPXVFZSA-N
XLogP5.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.26
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 124536071
(3S)-5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 40774019
(3S)-5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1258886
5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 2983677
(3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 27522889
3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-1-(2-phenylethyl)indol-2-one
CID 2928474
5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one
CID 5235892
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 40873861
(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 40878367
(3R)-1-benzyl-5-bromo-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1255841
4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
CID 2195982
(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
CID 7357384

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one?
The IUPAC name of (3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one (CID 98168710) is (3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one?
The canonical SMILES for (3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one is O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccc(Br)s1.
What is the InChIKey of (3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one?
The InChIKey is XGZHAHPHCKYHBH-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17Br2NO3S/c23-15-6-7-17-16(12-15)22(28,13-18(26)19-8-9-20(24)29-19)21(27)25(17)11-10-14-4-2-1-3-5-14/h1-9,12,28H,10-11,13H2/t22-/m0/s1.
What are the key properties of (3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one?
(3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one has a molecular weight of 535.26 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one is sourced from PubChem (CID 98168710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).