5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one

C24H18Br2N2O6 — CID 17077866

About 5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one

5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one (PubChem CID 17077866) has the molecular formula C24H18Br2N2O6 and a molecular weight of 590.22 g/mol. Its IUPAC name is 5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

• Compound Name: 5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
• PubChem CID: 17077866
• Molecular Formula: C24H18Br2N2O6
• Molecular Weight: 590.22 g/mol
• Exact Mass: 587.95
• IUPAC Name: 5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
• SMILES: COc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccc(Br)cc3)c3ccc(Br)cc32)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H18Br2N2O6/c1-34-22-9-4-15(10-20(22)28(32)33)21(29)12-24(31)18-11-17(26)7-8-19(18)27(23(24)30)13-14-2-5-16(25)6-3-14/h2-11,31H,12-13H2,1H3
• InChIKey: QRNLYPGUKHTFEH-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.22
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one?

The IUPAC name of 5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one (CID 17077866) is 5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one.

What is the SMILES notation for 5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one?

The canonical SMILES for 5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one is COc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccc(Br)cc3)c3ccc(Br)cc32)cc1[N+](=O)[O-].

What is the InChIKey of 5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one?

The InChIKey is QRNLYPGUKHTFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Br2N2O6/c1-34-22-9-4-15(10-20(22)28(32)33)21(29)12-24(31)18-11-17(26)7-8-19(18)27(23(24)30)13-14-2-5-16(25)6-3-14/h2-11,31H,12-13H2,1H3.

What are the key properties of 5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one?

5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 590.22 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 17077866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).