3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione

C22H23N3O2 — CID 163112973

IUPAC3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
SMILESCN1C(=O)C(Cc2c[nH]c3ccccc23)N(C)C(=O)C1Cc1ccccc1
InChIInChI=1S/C22H23N3O2/c1-24-19(12-15-8-4-3-5-9-15)21(26)25(2)20(22(24)27)13-16-14-23-18-11-7-6-10-17(16)18/h3-11,14,19-20,23H,12-13H2,1-2H3
InChIKeyREPYZBXULPHQIV-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.62
Rot. Bonds4

About 3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione

3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione (PubChem CID 163112973) has the molecular formula C22H23N3O2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
PubChem CID163112973
Molecular FormulaC22H23N3O2
Molecular Weight361.44 g/mol
Exact Mass361.18
IUPAC Name3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
SMILESCN1C(=O)C(Cc2c[nH]c3ccccc23)N(C)C(=O)C1Cc1ccccc1
InChIInChI=1S/C22H23N3O2/c1-24-19(12-15-8-4-3-5-9-15)21(26)25(2)20(22(24)27)13-16-14-23-18-11-7-6-10-17(16)18/h3-11,14,19-20,23H,12-13H2,1-2H3
InChIKeyREPYZBXULPHQIV-UHFFFAOYSA-N
XLogP2.62
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
3-benzyl-3-hydroxy-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 90443800
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1H-indol-3-ylmethyl)-1-methylimidazolidine-2,4-dione
CID 10073370
(3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione
CID 153365975
(3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione
CID 57068910
(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 10855003
(5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 135010401
(3S,6S,9S,12R)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 157079978
(3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 147053500
5-(1H-indol-3-ylmethyl)-2,2,3-trimethylimidazolidin-4-one;hydrochloride
CID 74830761
(3S)-3-(1H-indol-3-ylmethyl)-1-(2-phenylethyl)piperazin-2-one;hydrochloride
CID 70203042

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione?
The IUPAC name of 3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione (CID 163112973) is 3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione?
The canonical SMILES for 3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione is CN1C(=O)C(Cc2c[nH]c3ccccc23)N(C)C(=O)C1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione?
The InChIKey is REPYZBXULPHQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-24-19(12-15-8-4-3-5-9-15)21(26)25(2)20(22(24)27)13-16-14-23-18-11-7-6-10-17(16)18/h3-11,14,19-20,23H,12-13H2,1-2H3.
What are the key properties of 3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione?
3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione has a molecular weight of 361.44 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 163112973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).