(3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one

C16H14BrNO3S — CID 7281230

IUPAC(3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C(=O)C[C@]2(O)C(=O)N(C)c3ccc(Br)cc32)s1
InChIInChI=1S/C16H14BrNO3S/c1-9-3-6-14(22-9)13(19)8-16(21)11-7-10(17)4-5-12(11)18(2)15(16)20/h3-7,21H,8H2,1-2H3/t16-/m1/s1
InChIKeyBNWMEXMTEXVNQJ-MRXNPFEDSA-N
MW380.26 g/mol
LogP3.26
Rot. Bonds3

About (3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one

(3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one (PubChem CID 7281230) has the molecular formula C16H14BrNO3S and a molecular weight of 380.26 g/mol. Its IUPAC name is (3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
PubChem CID7281230
Molecular FormulaC16H14BrNO3S
Molecular Weight380.26 g/mol
Exact Mass378.99
IUPAC Name(3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C(=O)C[C@]2(O)C(=O)N(C)c3ccc(Br)cc32)s1
InChIInChI=1S/C16H14BrNO3S/c1-9-3-6-14(22-9)13(19)8-16(21)11-7-10(17)4-5-12(11)18(2)15(16)20/h3-7,21H,8H2,1-2H3/t16-/m1/s1
InChIKeyBNWMEXMTEXVNQJ-MRXNPFEDSA-N
XLogP3.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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)-5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 1266799
5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 3625359
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 5308874
(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 1330612
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one
CID 7281227
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 102579901
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 95731348
5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 66523028
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 7410847
(3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 40874742

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one (CID 7281230) is (3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one is Cc1ccc(C(=O)C[C@]2(O)C(=O)N(C)c3ccc(Br)cc32)s1.
What is the InChIKey of (3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
The InChIKey is BNWMEXMTEXVNQJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H14BrNO3S/c1-9-3-6-14(22-9)13(19)8-16(21)11-7-10(17)4-5-12(11)18(2)15(16)20/h3-7,21H,8H2,1-2H3/t16-/m1/s1.
What are the key properties of (3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
(3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one has a molecular weight of 380.26 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 7281230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).