(3S,4S)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

C21H20N4O2 — CID 7328174

IUPAC(3S,4S)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCn1cc(/C=N/NC(=O)[C@@H]2C(=O)NC[C@@H]2c2ccccc2)c2ccccc21
InChIInChI=1S/C21H20N4O2/c1-25-13-15(16-9-5-6-10-18(16)25)11-23-24-21(27)19-17(12-22-20(19)26)14-7-3-2-4-8-14/h2-11,13,17,19H,12H2,1H3,(H,22,26)(H,24,27)/b23-11+/t17-,19+/m1/s1
InChIKeyWAEDZPPPYBMMNB-VABFBZKRSA-N
MW360.42 g/mol
LogP2.16
Rot. Bonds4

About (3S,4S)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

(3S,4S)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 7328174) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (3S,4S)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID7328174
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name(3S,4S)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCn1cc(/C=N/NC(=O)[C@@H]2C(=O)NC[C@@H]2c2ccccc2)c2ccccc21
InChIInChI=1S/C21H20N4O2/c1-25-13-15(16-9-5-6-10-18(16)25)11-23-24-21(27)19-17(12-22-20(19)26)14-7-3-2-4-8-14/h2-11,13,17,19H,12H2,1H3,(H,22,26)(H,24,27)/b23-11+/t17-,19+/m1/s1
InChIKeyWAEDZPPPYBMMNB-VABFBZKRSA-N
XLogP2.16
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-N-[(2-fluorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 869612
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 2866348
(3R,4R)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7332730
methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 7462860
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135642757
(3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7462880
(3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide
CID 39858118
(3R,4S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7393389
(3S,4R)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 5406050
(3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 136835326
(3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 98233687
(3R,4R)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135748338

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 7328174) is (3S,4S)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is Cn1cc(/C=N/NC(=O)[C@@H]2C(=O)NC[C@@H]2c2ccccc2)c2ccccc21.
What is the InChIKey of (3S,4S)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is WAEDZPPPYBMMNB-VABFBZKRSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-25-13-15(16-9-5-6-10-18(16)25)11-23-24-21(27)19-17(12-22-20(19)26)14-7-3-2-4-8-14/h2-11,13,17,19H,12H2,1H3,(H,22,26)(H,24,27)/b23-11+/t17-,19+/m1/s1.
What are the key properties of (3S,4S)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
(3S,4S)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 360.42 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 7328174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).