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

C24H19BrN2O6 — CID 1252656

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

(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one (PubChem CID 1252656) has the molecular formula C24H19BrN2O6 and a molecular weight of 511.33 g/mol. Its IUPAC name is (3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

• Compound Name: (3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
• PubChem CID: 1252656
• Molecular Formula: C24H19BrN2O6
• Molecular Weight: 511.33 g/mol
• Exact Mass: 510.04
• IUPAC Name: (3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
• SMILES: COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H19BrN2O6/c1-33-22-10-7-16(11-20(22)27(31)32)21(28)13-24(30)18-12-17(25)8-9-19(18)26(23(24)29)14-15-5-3-2-4-6-15/h2-12,30H,13-14H2,1H3/t24-/m0/s1
• InChIKey: UCZJTPRXIWTSRI-DEOSSOPVSA-N
• XLogP: 4.37
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.33
LogP ≤ 5	4.37
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 (3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one?

The IUPAC name of (3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one (CID 1252656) is (3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one.

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

The canonical SMILES for (3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one is COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1[N+](=O)[O-].

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

The InChIKey is UCZJTPRXIWTSRI-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H19BrN2O6/c1-33-22-10-7-16(11-20(22)27(31)32)21(28)13-24(30)18-12-17(25)8-9-19(18)26(23(24)29)14-15-5-3-2-4-6-15/h2-12,30H,13-14H2,1H3/t24-/m0/s1.

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

(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 511.33 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 1252656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).