(3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione

C20H26N4O2 — CID 167927830

IUPAC(3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC1CCN1CCCCC1
InChIInChI=1S/C20H26N4O2/c25-19-17(8-11-24-9-4-1-5-10-24)22-20(26)18(23-19)12-14-13-21-16-7-3-2-6-15(14)16/h2-3,6-7,13,17-18,21H,1,4-5,8-12H2,(H,22,26)(H,23,25)/t17?,18-/m0/s1
InChIKeyJZMNWRYRVSVRJO-ZVAWYAOSSA-N
MW354.45 g/mol
LogP1.57
Rot. Bonds5

About (3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione

(3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione (PubChem CID 167927830) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione
PubChem CID167927830
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC1CCN1CCCCC1
InChIInChI=1S/C20H26N4O2/c25-19-17(8-11-24-9-4-1-5-10-24)22-20(26)18(23-19)12-14-13-21-16-7-3-2-6-15(14)16/h2-3,6-7,13,17-18,21H,1,4-5,8-12H2,(H,22,26)(H,23,25)/t17?,18-/m0/s1
InChIKeyJZMNWRYRVSVRJO-ZVAWYAOSSA-N
XLogP1.57
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropane;5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 143030497
(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,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
(3S,6S,9R)-3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-9-(sulfanylmethyl)-1,4,7-triazonane-2,5,8-trione
CID 58652472
(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,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
(3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride
CID 155822805
(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 38350818
1-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]pyrrolidin-2-one
CID 56872329
6-[(4S,7S,10S,13R)-4-benzyl-7-(1H-indol-3-ylmethyl)-2,6,9,12-tetraoxo-1,5,8,11-tetrazabicyclo[11.4.0]heptadecan-10-yl]hexanoic acid
CID 45485793
2-[3-[(2S,5S,8S,11R,14S,17S)-5-benzyl-8,11-bis[3-(diaminomethylideneamino)propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine
CID 11400426

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione?
The IUPAC name of (3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione (CID 167927830) is (3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione?
The canonical SMILES for (3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione is O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC1CCN1CCCCC1.
What is the InChIKey of (3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione?
The InChIKey is JZMNWRYRVSVRJO-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H26N4O2/c25-19-17(8-11-24-9-4-1-5-10-24)22-20(26)18(23-19)12-14-13-21-16-7-3-2-6-15(14)16/h2-3,6-7,13,17-18,21H,1,4-5,8-12H2,(H,22,26)(H,23,25)/t17?,18-/m0/s1.
What are the key properties of (3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione?
(3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione has a molecular weight of 354.45 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione is sourced from PubChem (CID 167927830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).