(3S,4R)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

C19H14Br2N4O3 — CID 135890918

IUPAC(3S,4R)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2c(Br)cc(Br)cc12)[C@@H]1C(=O)NC[C@H]1c1ccccc1
InChIInChI=1S/C19H14Br2N4O3/c20-10-6-11-15(13(21)7-10)23-19(28)16(11)24-25-18(27)14-12(8-22-17(14)26)9-4-2-1-3-5-9/h1-7,12,14,23,28H,8H2,(H,22,26)/b25-24+/t12-,14-/m0/s1
InChIKeyJLZDCZRFVCBEHM-ZFTJBJGBSA-N
MW506.15 g/mol
LogP4.54
Rot. Bonds3

About (3S,4R)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

(3S,4R)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 135890918) has the molecular formula C19H14Br2N4O3 and a molecular weight of 506.15 g/mol. Its IUPAC name is (3S,4R)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID135890918
Molecular FormulaC19H14Br2N4O3
Molecular Weight506.15 g/mol
Exact Mass503.94
IUPAC Name(3S,4R)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2c(Br)cc(Br)cc12)[C@@H]1C(=O)NC[C@H]1c1ccccc1
InChIInChI=1S/C19H14Br2N4O3/c20-10-6-11-15(13(21)7-10)23-19(28)16(11)24-25-18(27)14-12(8-22-17(14)26)9-4-2-1-3-5-9/h1-7,12,14,23,28H,8H2,(H,22,26)/b25-24+/t12-,14-/m0/s1
InChIKeyJLZDCZRFVCBEHM-ZFTJBJGBSA-N
XLogP4.54
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.15
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 135890918) is (3S,4R)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is O=C(/N=N/c1c(O)[nH]c2c(Br)cc(Br)cc12)[C@@H]1C(=O)NC[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is JLZDCZRFVCBEHM-ZFTJBJGBSA-N. The full InChI is InChI=1S/C19H14Br2N4O3/c20-10-6-11-15(13(21)7-10)23-19(28)16(11)24-25-18(27)14-12(8-22-17(14)26)9-4-2-1-3-5-9/h1-7,12,14,23,28H,8H2,(H,22,26)/b25-24+/t12-,14-/m0/s1.
What are the key properties of (3S,4R)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
(3S,4R)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 506.15 g/mol, XLogP of 4.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 135890918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).