(3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C21H20N4O2 — CID 136732448

IUPAC(3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)N/N=C\c3c[nH]c4ccccc34)CC2=O)cc1
InChIInChI=1S/C21H20N4O2/c1-14-6-8-17(9-7-14)25-13-15(10-20(25)26)21(27)24-23-12-16-11-22-19-5-3-2-4-18(16)19/h2-9,11-12,15,22H,10,13H2,1H3,(H,24,27)/b23-12-/t15-/m0/s1
InChIKeyRPAKQCHSYHGBDJ-WQKDKYNYSA-N
MW360.42 g/mol
LogP2.98
Rot. Bonds4

About (3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 136732448) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID136732448
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name(3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)N/N=C\c3c[nH]c4ccccc34)CC2=O)cc1
InChIInChI=1S/C21H20N4O2/c1-14-6-8-17(9-7-14)25-13-15(10-20(25)26)21(27)24-23-12-16-11-22-19-5-3-2-4-18(16)19/h2-9,11-12,15,22H,10,13H2,1H3,(H,24,27)/b23-12-/t15-/m0/s1
InChIKeyRPAKQCHSYHGBDJ-WQKDKYNYSA-N
XLogP2.98
TPSA77.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[(Z)-benzylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 5392258
N-[(4-methylphenyl)methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 555109
(3R)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126159471
(3S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7299635
N-(1H-indol-3-ylmethylideneamino)cyclobutanecarboxamide
CID 154480630
(3S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 136794190
(3R)-1-(4-bromophenyl)-N-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126162846
(3R)-N-[(Z)-(2-chlorophenyl)methylideneamino]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126177741
(3R)-N-[(E)-(2-chlorophenyl)methylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126169970
N-[(E)-1H-indol-3-ylmethylideneamino]-2-(4-methylphenyl)acetamide
CID 172980542
(3S)-N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126161540
(3R)-N-[(Z)-benzylideneamino]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126159429

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 136732448) is (3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2C[C@@H](C(=O)N/N=C\c3c[nH]c4ccccc34)CC2=O)cc1.
What is the InChIKey of (3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is RPAKQCHSYHGBDJ-WQKDKYNYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-14-6-8-17(9-7-14)25-13-15(10-20(25)26)21(27)24-23-12-16-11-22-19-5-3-2-4-18(16)19/h2-9,11-12,15,22H,10,13H2,1H3,(H,24,27)/b23-12-/t15-/m0/s1.
What are the key properties of (3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 360.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 136732448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).