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

C23H22N4O2 — CID 132546652

IUPAC(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
SMILESCN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H22N4O2/c1-27-21(11-15-13-25-19-9-5-3-7-17(15)19)22(28)26-20(23(27)29)10-14-12-24-18-8-4-2-6-16(14)18/h2-9,12-13,20-21,24-25H,10-11H2,1H3,(H,26,28)/t20-,21-/m0/s1
InChIKeyCAOAVYQTKHOZQL-SFTDATJTSA-N
MW386.46 g/mol
LogP2.76
Rot. Bonds4

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

(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione (PubChem CID 132546652) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is (3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
PubChem CID132546652
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
SMILESCN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H22N4O2/c1-27-21(11-15-13-25-19-9-5-3-7-17(15)19)22(28)26-20(23(27)29)10-14-12-24-18-8-4-2-6-16(14)18/h2-9,12-13,20-21,24-25H,10-11H2,1H3,(H,26,28)/t20-,21-/m0/s1
InChIKeyCAOAVYQTKHOZQL-SFTDATJTSA-N
XLogP2.76
TPSA80.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
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
3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 163112973
(3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione
CID 57068910
(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
cyclopropane;5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 143030497
(3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione
CID 167927830
(3S,6S,9R)-3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-9-(sulfanylmethyl)-1,4,7-triazonane-2,5,8-trione
CID 58652472
5-(1H-indol-3-ylmethyl)-2,2,3-trimethylimidazolidin-4-one;hydrochloride
CID 74830761
(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 38350818
(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

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione?
The IUPAC name of (3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione (CID 132546652) is (3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione is CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione?
The InChIKey is CAOAVYQTKHOZQL-SFTDATJTSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-27-21(11-15-13-25-19-9-5-3-7-17(15)19)22(28)26-20(23(27)29)10-14-12-24-18-8-4-2-6-16(14)18/h2-9,12-13,20-21,24-25H,10-11H2,1H3,(H,26,28)/t20-,21-/m0/s1.
What are the key properties of (3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione?
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione has a molecular weight of 386.46 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione is sourced from PubChem (CID 132546652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).