3-benzylimino-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione

C20H17N3O2 — CID 90936802

IUPAC3-benzylimino-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)/C(=N\Cc2ccccc2)C(c2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C20H17N3O2/c1-23-19(24)17(15-12-21-16-10-6-5-9-14(15)16)18(20(23)25)22-11-13-7-3-2-4-8-13/h2-10,12,17,21H,11H2,1H3/b22-18-
InChIKeyFPVFBRAWKAPDBF-PYCFMQQDSA-N
MW331.38 g/mol
LogP2.89
Rot. Bonds3

About 3-benzylimino-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione

3-benzylimino-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione (PubChem CID 90936802) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-benzylimino-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-benzylimino-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione
PubChem CID90936802
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name3-benzylimino-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)/C(=N\Cc2ccccc2)C(c2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C20H17N3O2/c1-23-19(24)17(15-12-21-16-10-6-5-9-14(15)16)18(20(23)25)22-11-13-7-3-2-4-8-13/h2-10,12,17,21H,11H2,1H3/b22-18-
InChIKeyFPVFBRAWKAPDBF-PYCFMQQDSA-N
XLogP2.89
TPSA65.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-3-amino-1-benzyl-4-(1H-indol-3-yl)pyrrolidin-2-one
CID 10518687
3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 163112973
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 2400
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
(3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
CID 7341830
3-(furan-2-carbonyl)-4-hydroxy-2-(1H-indol-3-yl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108646355
2-(1H-indol-3-yl)-3-propyl-1,3-thiazolidin-4-one
CID 4679955
(3R)-3-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione
CID 919331
(5S,6S)-5-(1H-indol-3-yl)-6-methyloxan-2-one
CID 10376523
(3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 15516005
(3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916068
3-[5-(2-aminoethylamino)pentylimino]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
CID 91108684

Frequently Asked Questions

What is the IUPAC name of 3-benzylimino-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-benzylimino-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione (CID 90936802) is 3-benzylimino-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-benzylimino-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-benzylimino-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione is CN1C(=O)/C(=N\Cc2ccccc2)C(c2c[nH]c3ccccc23)C1=O.
What is the InChIKey of 3-benzylimino-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione?
The InChIKey is FPVFBRAWKAPDBF-PYCFMQQDSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-23-19(24)17(15-12-21-16-10-6-5-9-14(15)16)18(20(23)25)22-11-13-7-3-2-4-8-13/h2-10,12,17,21H,11H2,1H3/b22-18-.
What are the key properties of 3-benzylimino-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione?
3-benzylimino-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione has a molecular weight of 331.38 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylimino-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 90936802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).