(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one

C20H20BrNO3 — CID 1300345

IUPAC(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
SMILESCCN1C(=O)[C@@](O)(CC(=O)c2ccc(C)cc2C)c2cc(Br)ccc21
InChIInChI=1S/C20H20BrNO3/c1-4-22-17-8-6-14(21)10-16(17)20(25,19(22)24)11-18(23)15-7-5-12(2)9-13(15)3/h5-10,25H,4,11H2,1-3H3/t20-/m1/s1
InChIKeyOSQREOHGQCXKCZ-HXUWFJFHSA-N
MW402.29 g/mol
LogP3.89
Rot. Bonds4

About (3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one

(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one (PubChem CID 1300345) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is (3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
PubChem CID1300345
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
SMILESCCN1C(=O)[C@@](O)(CC(=O)c2ccc(C)cc2C)c2cc(Br)ccc21
InChIInChI=1S/C20H20BrNO3/c1-4-22-17-8-6-14(21)10-16(17)20(25,19(22)24)11-18(23)15-7-5-12(2)9-13(15)3/h5-10,25H,4,11H2,1-3H3/t20-/m1/s1
InChIKeyOSQREOHGQCXKCZ-HXUWFJFHSA-N
XLogP3.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 41145196
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 5308874
butyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 41290460
5-bromo-1-ethyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077572
(3R)-5-bromo-1-ethyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7281241
(3S)-5-bromo-1-ethyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7281242
5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 17077739
(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one
CID 1255720
(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one
CID 40874836
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2796418
5-bromo-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 17077780
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one?
The IUPAC name of (3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one (CID 1300345) is (3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one.
What is the SMILES notation for (3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one?
The canonical SMILES for (3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one is CCN1C(=O)[C@@](O)(CC(=O)c2ccc(C)cc2C)c2cc(Br)ccc21.
What is the InChIKey of (3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one?
The InChIKey is OSQREOHGQCXKCZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-4-22-17-8-6-14(21)10-16(17)20(25,19(22)24)11-18(23)15-7-5-12(2)9-13(15)3/h5-10,25H,4,11H2,1-3H3/t20-/m1/s1.
What are the key properties of (3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one?
(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one has a molecular weight of 402.29 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one is sourced from PubChem (CID 1300345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).