(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one

C15H12BrNO3S — CID 1330612

IUPAC(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
SMILESCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21
InChIInChI=1S/C15H12BrNO3S/c1-17-10-5-3-2-4-9(10)15(20,14(17)19)8-11(18)12-6-7-13(16)21-12/h2-7,20H,8H2,1H3/t15-/m1/s1
InChIKeyBOAVWNOODJQXIG-OAHLLOKOSA-N
MW366.24 g/mol
LogP2.95
Rot. Bonds3

About (3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one

(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one (PubChem CID 1330612) has the molecular formula C15H12BrNO3S and a molecular weight of 366.24 g/mol. Its IUPAC name is (3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
PubChem CID1330612
Molecular FormulaC15H12BrNO3S
Molecular Weight366.24 g/mol
Exact Mass364.97
IUPAC Name(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
SMILESCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21
InChIInChI=1S/C15H12BrNO3S/c1-17-10-5-3-2-4-9(10)15(20,14(17)19)8-11(18)12-6-7-13(16)21-12/h2-7,20H,8H2,1H3/t15-/m1/s1
InChIKeyBOAVWNOODJQXIG-OAHLLOKOSA-N
XLogP2.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-hydroxy-1-methyl-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one
CID 823783
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 2968130
(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 6589583
4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
CID 2195982
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one
CID 17172693
(3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 7281230
(3R)-3-hydroxy-1-methyl-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 798655
(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
CID 1425650
(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 40878367
(3S)-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 791129
3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 2883376
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 806504

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one?
The IUPAC name of (3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one (CID 1330612) is (3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one.
What is the SMILES notation for (3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one?
The canonical SMILES for (3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one is CN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21.
What is the InChIKey of (3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one?
The InChIKey is BOAVWNOODJQXIG-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H12BrNO3S/c1-17-10-5-3-2-4-9(10)15(20,14(17)19)8-11(18)12-6-7-13(16)21-12/h2-7,20H,8H2,1H3/t15-/m1/s1.
What are the key properties of (3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one?
(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one has a molecular weight of 366.24 g/mol, XLogP of 2.95, 3 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]-3-hydroxy-1-methylindol-2-one is sourced from PubChem (CID 1330612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).