5-bromo-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(1-oxo-1-phenylpropan-2-yl)indol-2-one

C28H28BrNO3 — CID 3611880

About 5-bromo-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(1-oxo-1-phenylpropan-2-yl)indol-2-one

5-bromo-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(1-oxo-1-phenylpropan-2-yl)indol-2-one (PubChem CID 3611880) has the molecular formula C28H28BrNO3 and a molecular weight of 506.44 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(1-oxo-1-phenylpropan-2-yl)indol-2-one.

Molecular Properties

• Compound Name: 5-bromo-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(1-oxo-1-phenylpropan-2-yl)indol-2-one
• PubChem CID: 3611880
• Molecular Formula: C28H28BrNO3
• Molecular Weight: 506.44 g/mol
• Exact Mass: 505.13
• IUPAC Name: 5-bromo-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(1-oxo-1-phenylpropan-2-yl)indol-2-one
• SMILES: Cc1ccc(C(C)C)cc1CN1C(=O)C(O)(C(C)C(=O)c2ccccc2)c2cc(Br)ccc21
• InChI: InChI=1S/C28H28BrNO3/c1-17(2)21-11-10-18(3)22(14-21)16-30-25-13-12-23(29)15-24(25)28(33,27(30)32)19(4)26(31)20-8-6-5-7-9-20/h5-15,17,19,33H,16H2,1-4H3
• InChIKey: HPGZIQWPKIRLJT-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.44
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(1-oxo-1-phenylpropan-2-yl)indol-2-one?

The IUPAC name of 5-bromo-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(1-oxo-1-phenylpropan-2-yl)indol-2-one (CID 3611880) is 5-bromo-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(1-oxo-1-phenylpropan-2-yl)indol-2-one.

What is the SMILES notation for 5-bromo-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(1-oxo-1-phenylpropan-2-yl)indol-2-one?

The canonical SMILES for 5-bromo-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(1-oxo-1-phenylpropan-2-yl)indol-2-one is Cc1ccc(C(C)C)cc1CN1C(=O)C(O)(C(C)C(=O)c2ccccc2)c2cc(Br)ccc21.

What is the InChIKey of 5-bromo-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(1-oxo-1-phenylpropan-2-yl)indol-2-one?

The InChIKey is HPGZIQWPKIRLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrNO3/c1-17(2)21-11-10-18(3)22(14-21)16-30-25-13-12-23(29)15-24(25)28(33,27(30)32)19(4)26(31)20-8-6-5-7-9-20/h5-15,17,19,33H,16H2,1-4H3.

What are the key properties of 5-bromo-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(1-oxo-1-phenylpropan-2-yl)indol-2-one?

5-bromo-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(1-oxo-1-phenylpropan-2-yl)indol-2-one has a molecular weight of 506.44 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(1-oxo-1-phenylpropan-2-yl)indol-2-one is sourced from PubChem (CID 3611880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).