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

C27H24N4O3 — CID 135899334

IUPAC(3S,4R)-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C(/N=N/c1c(O)n(CCc2ccccc2)c2ccccc12)[C@@H]1C(=O)NC[C@H]1c1ccccc1
InChIInChI=1S/C27H24N4O3/c32-25-23(21(17-28-25)19-11-5-2-6-12-19)26(33)30-29-24-20-13-7-8-14-22(20)31(27(24)34)16-15-18-9-3-1-4-10-18/h1-14,21,23,34H,15-17H2,(H,28,32)/b30-29+/t21-,23-/m0/s1
InChIKeyUWJGTROECSPREK-UIWWVYNJSA-N
MW452.51 g/mol
LogP4.73
Rot. Bonds6

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

(3S,4R)-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 135899334) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is (3S,4R)-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID135899334
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name(3S,4R)-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C(/N=N/c1c(O)n(CCc2ccccc2)c2ccccc12)[C@@H]1C(=O)NC[C@H]1c1ccccc1
InChIInChI=1S/C27H24N4O3/c32-25-23(21(17-28-25)19-11-5-2-6-12-19)26(33)30-29-24-20-13-7-8-14-22(20)31(27(24)34)16-15-18-9-3-1-4-10-18/h1-14,21,23,34H,15-17H2,(H,28,32)/b30-29+/t21-,23-/m0/s1
InChIKeyUWJGTROECSPREK-UIWWVYNJSA-N
XLogP4.73
TPSA96.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.73
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

(3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135554869
(3R,4S)-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135913082
N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]iminopyridine-4-carboxamide
CID 1365608
trans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 135913127
(3S,4R)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135890918
(3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1270594
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide
CID 137231616
N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 5030390
N-(2-hydroxy-1-methylindol-3-yl)imino-3-phenylpropanamide
CID 966588
N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-iodobenzamide
CID 4264049
N-[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 135571514
[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminourea
CID 767162

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 135899334) is (3S,4R)-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2-oxo-4-phenylpyrrolidine-3-carboxamide is O=C(/N=N/c1c(O)n(CCc2ccccc2)c2ccccc12)[C@@H]1C(=O)NC[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is UWJGTROECSPREK-UIWWVYNJSA-N. The full InChI is InChI=1S/C27H24N4O3/c32-25-23(21(17-28-25)19-11-5-2-6-12-19)26(33)30-29-24-20-13-7-8-14-22(20)31(27(24)34)16-15-18-9-3-1-4-10-18/h1-14,21,23,34H,15-17H2,(H,28,32)/b30-29+/t21-,23-/m0/s1.
What are the key properties of (3S,4R)-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2-oxo-4-phenylpyrrolidine-3-carboxamide?
(3S,4R)-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 135899334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).