(3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide

C21H20N4O3 — CID 135554869

IUPAC(3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCCn1c(O)c(/N=N/C(=O)[C@H]2C(=O)NC[C@H]2c2ccccc2)c2ccccc21
InChIInChI=1S/C21H20N4O3/c1-2-25-16-11-7-6-10-14(16)18(21(25)28)23-24-20(27)17-15(12-22-19(17)26)13-8-4-3-5-9-13/h3-11,15,17,28H,2,12H2,1H3,(H,22,26)/b24-23+/t15-,17+/m0/s1
InChIKeyYJBJSDQZROZADX-WYAZJLICSA-N
MW376.42 g/mol
LogP3.51
Rot. Bonds4

About (3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide

(3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 135554869) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is (3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID135554869
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name(3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCCn1c(O)c(/N=N/C(=O)[C@H]2C(=O)NC[C@H]2c2ccccc2)c2ccccc21
InChIInChI=1S/C21H20N4O3/c1-2-25-16-11-7-6-10-14(16)18(21(25)28)23-24-20(27)17-15(12-22-19(17)26)13-8-4-3-5-9-13/h3-11,15,17,28H,2,12H2,1H3,(H,22,26)/b24-23+/t15-,17+/m0/s1
InChIKeyYJBJSDQZROZADX-WYAZJLICSA-N
XLogP3.51
TPSA96.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

(3S,4R)-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135899334
(3R,4S)-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135913082
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide
CID 137231616
(3S,4R)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135890918
N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-hydroxy-2,2-diphenylacetamide
CID 1356442
N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-phenoxyacetamide
CID 963929
(3S,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135829483
trans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 135913127
N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 5030390
4-amino-N-(1-ethyl-2-hydroxyindol-3-yl)iminobenzamide
CID 2642229
3-ethyl-N-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxophthalazine-1-carboxamide
CID 135749649
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 135554869) is (3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide is CCn1c(O)c(/N=N/C(=O)[C@H]2C(=O)NC[C@H]2c2ccccc2)c2ccccc21.
What is the InChIKey of (3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is YJBJSDQZROZADX-WYAZJLICSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-2-25-16-11-7-6-10-14(16)18(21(25)28)23-24-20(27)17-15(12-22-19(17)26)13-8-4-3-5-9-13/h3-11,15,17,28H,2,12H2,1H3,(H,22,26)/b24-23+/t15-,17+/m0/s1.
What are the key properties of (3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide?
(3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 135554869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).