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

C21H21N3O2 — CID 135023125

IUPAC(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
SMILESCN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H21N3O2/c1-24-19(11-14-7-3-2-4-8-14)20(25)23-18(21(24)26)12-15-13-22-17-10-6-5-9-16(15)17/h2-10,13,18-19,22H,11-12H2,1H3,(H,23,25)/t18-,19-/m0/s1
InChIKeyYZUOZVNKLNYNTM-OALUTQOASA-N
MW347.42 g/mol
LogP2.28
Rot. Bonds4

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

(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione (PubChem CID 135023125) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
PubChem CID135023125
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
SMILESCN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H21N3O2/c1-24-19(11-14-7-3-2-4-8-14)20(25)23-18(21(24)26)12-15-13-22-17-10-6-5-9-16(15)17/h2-10,13,18-19,22H,11-12H2,1H3,(H,23,25)/t18-,19-/m0/s1
InChIKeyYZUOZVNKLNYNTM-OALUTQOASA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 163112973
(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
(3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione
CID 57068910
(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,12R,15S,18S)-9-(4-aminobutyl)-18-benzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-1-methyl-3-(2-methylsulfanylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 11962273
(3S,6R,9S,12R,14R)-3,9-dibenzyl-14-(1-hydroxyethoxy)-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 142499190
(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
(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
3-[(2S,5S,8S,11R,14S,17R)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide
CID 118718517

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione?
The IUPAC name of (3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione (CID 135023125) is (3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione?
The canonical SMILES for (3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione is CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione?
The InChIKey is YZUOZVNKLNYNTM-OALUTQOASA-N. The full InChI is InChI=1S/C21H21N3O2/c1-24-19(11-14-7-3-2-4-8-14)20(25)23-18(21(24)26)12-15-13-22-17-10-6-5-9-16(15)17/h2-10,13,18-19,22H,11-12H2,1H3,(H,23,25)/t18-,19-/m0/s1.
What are the key properties of (3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione?
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione has a molecular weight of 347.42 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione is sourced from PubChem (CID 135023125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).