5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one

C29H24BrNO3 — CID 17077739

About 5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one

5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one (PubChem CID 17077739) has the molecular formula C29H24BrNO3 and a molecular weight of 514.42 g/mol. Its IUPAC name is 5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one.

Molecular Properties

• Compound Name: 5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
• PubChem CID: 17077739
• Molecular Formula: C29H24BrNO3
• Molecular Weight: 514.42 g/mol
• Exact Mass: 513.09
• IUPAC Name: 5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
• SMILES: Cc1ccc(CN2C(=O)C(O)(CC(=O)c3cccc4ccccc34)c3cc(Br)ccc32)c(C)c1
• InChI: InChI=1S/C29H24BrNO3/c1-18-10-11-21(19(2)14-18)17-31-26-13-12-22(30)15-25(26)29(34,28(31)33)16-27(32)24-9-5-7-20-6-3-4-8-23(20)24/h3-15,34H,16-17H2,1-2H3
• InChIKey: HHXBTQYGKTVDNM-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one?

The IUPAC name of 5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one (CID 17077739) is 5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one.

What is the SMILES notation for 5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one?

The canonical SMILES for 5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one is Cc1ccc(CN2C(=O)C(O)(CC(=O)c3cccc4ccccc34)c3cc(Br)ccc32)c(C)c1.

What is the InChIKey of 5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one?

The InChIKey is HHXBTQYGKTVDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrNO3/c1-18-10-11-21(19(2)14-18)17-31-26-13-12-22(30)15-25(26)29(34,28(31)33)16-27(32)24-9-5-7-20-6-3-4-8-23(20)24/h3-15,34H,16-17H2,1-2H3.

What are the key properties of 5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one?

5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one has a molecular weight of 514.42 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one is sourced from PubChem (CID 17077739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).