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

C24H22BrNO3S — CID 3625359

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

5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one (PubChem CID 3625359) has the molecular formula C24H22BrNO3S and a molecular weight of 484.42 g/mol. Its IUPAC name is 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one.

Molecular Properties

• Compound Name: 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
• PubChem CID: 3625359
• Molecular Formula: C24H22BrNO3S
• Molecular Weight: 484.42 g/mol
• Exact Mass: 483.05
• IUPAC Name: 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
• SMILES: Cc1ccc(C)c(CN2C(=O)C(O)(CC(=O)c3ccc(C)s3)c3cc(Br)ccc32)c1
• InChI: InChI=1S/C24H22BrNO3S/c1-14-4-5-15(2)17(10-14)13-26-20-8-7-18(25)11-19(20)24(29,23(26)28)12-21(27)22-9-6-16(3)30-22/h4-11,29H,12-13H2,1-3H3
• InChIKey: KVKQOFXBURCBJB-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.42
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?

The IUPAC name of 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one (CID 3625359) is 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one.

What is the SMILES notation for 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?

The canonical SMILES for 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one is Cc1ccc(C)c(CN2C(=O)C(O)(CC(=O)c3ccc(C)s3)c3cc(Br)ccc32)c1.

What is the InChIKey of 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?

The InChIKey is KVKQOFXBURCBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO3S/c1-14-4-5-15(2)17(10-14)13-26-20-8-7-18(25)11-19(20)24(29,23(26)28)12-21(27)22-9-6-16(3)30-22/h4-11,29H,12-13H2,1-3H3.

What are the key properties of 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?

5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one has a molecular weight of 484.42 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 3625359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).