(3S)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one

C24H21BrN2O3 — CID 41145203

About (3S)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one

(3S)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one (PubChem CID 41145203) has the molecular formula C24H21BrN2O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is (3S)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one.

Molecular Properties

• Compound Name: (3S)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
• PubChem CID: 41145203
• Molecular Formula: C24H21BrN2O3
• Molecular Weight: 465.35 g/mol
• Exact Mass: 464.07
• IUPAC Name: (3S)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
• SMILES: Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3ccccn3)c3cc(Br)ccc32)c1
• InChI: InChI=1S/C24H21BrN2O3/c1-15-6-7-16(2)17(11-15)14-27-21-9-8-18(25)12-19(21)24(30,23(27)29)13-22(28)20-5-3-4-10-26-20/h3-12,30H,13-14H2,1-2H3/t24-/m0/s1
• InChIKey: USRYOFHRJWIGSN-DEOSSOPVSA-N
• XLogP: 4.47
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.35
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one?

The IUPAC name of (3S)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one (CID 41145203) is (3S)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one.

What is the SMILES notation for (3S)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one?

The canonical SMILES for (3S)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one is Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3ccccn3)c3cc(Br)ccc32)c1.

What is the InChIKey of (3S)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one?

The InChIKey is USRYOFHRJWIGSN-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H21BrN2O3/c1-15-6-7-16(2)17(11-15)14-27-21-9-8-18(25)12-19(21)24(30,23(27)29)13-22(28)20-5-3-4-10-26-20/h3-12,30H,13-14H2,1-2H3/t24-/m0/s1.

What are the key properties of (3S)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one?

(3S)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one has a molecular weight of 465.35 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one is sourced from PubChem (CID 41145203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).