(3S,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

C₁₉H₁₅N₅O₅ — CID 135829483

About (3S,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

(3S,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 135829483) has the molecular formula C₁₉H₁₅N₅O₅ and a molecular weight of 393.36 g/mol. Its IUPAC name is (3S,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
• PubChem CID: 135829483
• Molecular Formula: C₁₉H₁₅N₅O₅
• Molecular Weight: 393.36 g/mol
• Exact Mass: 393.11
• IUPAC Name: (3S,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
• SMILES: O=C(/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)[C@@H]1C(=O)NC[C@H]1c1ccccc1
• InChI: InChI=1S/C19H15N5O5/c25-17-15(13(9-20-17)10-4-2-1-3-5-10)18(26)23-22-16-12-8-11(24(28)29)6-7-14(12)21-19(16)27/h1-8,13,15,21,27H,9H2,(H,20,25)/b23-22+/t13-,15-/m0/s1
• InChIKey: OTMOJPMLXPTGKH-GIUMZURGSA-N
• XLogP: 2.92
• TPSA: 150.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.36
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 135829483) is (3S,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is O=C(/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)[C@@H]1C(=O)NC[C@H]1c1ccccc1.

What is the InChIKey of (3S,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?

The InChIKey is OTMOJPMLXPTGKH-GIUMZURGSA-N. The full InChI is InChI=1S/C19H15N5O5/c25-17-15(13(9-20-17)10-4-2-1-3-5-10)18(26)23-22-16-12-8-11(24(28)29)6-7-14(12)21-19(16)27/h1-8,13,15,21,27H,9H2,(H,20,25)/b23-22+/t13-,15-/m0/s1.

What are the key properties of (3S,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?

(3S,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 393.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 135829483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135829483 — identifiers, structure, computed properties (public domain)

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