(3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione

C21H21N3O2 — CID 57068910

IUPAC(3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione
SMILESC[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H21N3O2/c1-14-20(25)23-19(11-16-12-22-18-10-6-5-9-17(16)18)21(26)24(14)13-15-7-3-2-4-8-15/h2-10,12,14,19,22H,11,13H2,1H3,(H,23,25)/t14-,19+/m0/s1
InChIKeyHYDHMLLSOHXZFC-IFXJQAMLSA-N
MW347.42 g/mol
LogP2.63
Rot. Bonds4

About (3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione

(3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione (PubChem CID 57068910) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione
PubChem CID57068910
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione
SMILESC[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H21N3O2/c1-14-20(25)23-19(11-16-12-22-18-10-6-5-9-17(16)18)21(26)24(14)13-15-7-3-2-4-8-15/h2-10,12,14,19,22H,11,13H2,1H3,(H,23,25)/t14-,19+/m0/s1
InChIKeyHYDHMLLSOHXZFC-IFXJQAMLSA-N
XLogP2.63
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
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
(5R)-5-(1H-indol-3-ylmethyl)-3-[[4-[[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]imidazolidine-2,4-dione
CID 92535449
(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
(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,12S)-3-benzyl-12-(1H-indol-3-ylmethyl)-9-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 102296395
(5S)-5-(1H-indol-3-ylmethyl)-3-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 2615738
3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 163112973
methyl 2-[(2R,5R)-4-benzyl-5-methyl-3,6-dioxopiperazin-2-yl]acetate
CID 146250811
(5R)-5-(1H-indol-3-ylmethyl)-3-(naphthalen-1-ylmethyl)imidazolidine-2,4-dione
CID 2114779
(3S,6S,9S,12S,15S,18S)-3,6,12-tris(4-aminobutyl)-9-benzyl-15,18-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 656996
(3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 177390864

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione?
The IUPAC name of (3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione (CID 57068910) is (3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione.
What is the SMILES notation for (3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione?
The canonical SMILES for (3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione is C[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione?
The InChIKey is HYDHMLLSOHXZFC-IFXJQAMLSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-20(25)23-19(11-16-12-22-18-10-6-5-9-17(16)18)21(26)24(14)13-15-7-3-2-4-8-15/h2-10,12,14,19,22H,11,13H2,1H3,(H,23,25)/t14-,19+/m0/s1.
What are the key properties of (3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione?
(3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione has a molecular weight of 347.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 57068910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).