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

C19H15N5O5 — CID 135829483

IUPAC(3S,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)[C@@H]1C(=O)NC[C@H]1c1ccccc1
InChIInChI=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
InChIKeyOTMOJPMLXPTGKH-GIUMZURGSA-N
MW393.36 g/mol
LogP2.92
Rot. Bonds4

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 CID135829483
Molecular FormulaC19H15N5O5
Molecular Weight393.36 g/mol
Exact Mass393.11
IUPAC Name(3S,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)[C@@H]1C(=O)NC[C@H]1c1ccccc1
InChIInChI=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
InChIKeyOTMOJPMLXPTGKH-GIUMZURGSA-N
XLogP2.92
TPSA150.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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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).