3-(1H-imidazol-5-ylmethylidene)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione

C17H15N5O2 — CID 75614467

IUPAC3-(1H-imidazol-5-ylmethylidene)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
SMILESO=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1=Cc1cnc[nH]1
InChIInChI=1S/C17H15N5O2/c23-16-14(5-10-7-19-13-4-2-1-3-12(10)13)21-17(24)15(22-16)6-11-8-18-9-20-11/h1-4,6-9,14,19H,5H2,(H,18,20)(H,21,24)(H,22,23)
InChIKeyITXQTTPWGBFRNK-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.09
Rot. Bonds3

About 3-(1H-imidazol-5-ylmethylidene)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione

3-(1H-imidazol-5-ylmethylidene)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione (PubChem CID 75614467) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-(1H-imidazol-5-ylmethylidene)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-(1H-imidazol-5-ylmethylidene)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
PubChem CID75614467
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name3-(1H-imidazol-5-ylmethylidene)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
SMILESO=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1=Cc1cnc[nH]1
InChIInChI=1S/C17H15N5O2/c23-16-14(5-10-7-19-13-4-2-1-3-12(10)13)21-17(24)15(22-16)6-11-8-18-9-20-11/h1-4,6-9,14,19H,5H2,(H,18,20)(H,21,24)(H,22,23)
InChIKeyITXQTTPWGBFRNK-UHFFFAOYSA-N
XLogP1.09
TPSA102.67 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 38350818
cyclopropane;5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 143030497
(3S,6R,9S,12R,15S,18R)-3-(4-aminobutyl)-9,12,15-tribenzyl-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 16664260
(3S,6S,9R)-3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-9-(sulfanylmethyl)-1,4,7-triazonane-2,5,8-trione
CID 58652472
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
(3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 102280921
(3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71600055
3-(1H-indol-3-ylmethyl)-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 3802080
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
(3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione
CID 167927830
(3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride
CID 155822805
(3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione
CID 57068910

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-ylmethylidene)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The IUPAC name of 3-(1H-imidazol-5-ylmethylidene)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione (CID 75614467) is 3-(1H-imidazol-5-ylmethylidene)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for 3-(1H-imidazol-5-ylmethylidene)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for 3-(1H-imidazol-5-ylmethylidene)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione is O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1=Cc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-ylmethylidene)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The InChIKey is ITXQTTPWGBFRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c23-16-14(5-10-7-19-13-4-2-1-3-12(10)13)21-17(24)15(22-16)6-11-8-18-9-20-11/h1-4,6-9,14,19H,5H2,(H,18,20)(H,21,24)(H,22,23).
What are the key properties of 3-(1H-imidazol-5-ylmethylidene)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
3-(1H-imidazol-5-ylmethylidene)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione has a molecular weight of 321.34 g/mol, XLogP of 1.09, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-ylmethylidene)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 75614467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).