(3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride

C13H16ClN3O — CID 155822805

IUPAC(3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride
SMILESCl.O=C1NCCN[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C13H15N3O.ClH/c17-13-12(14-5-6-15-13)7-9-8-16-11-4-2-1-3-10(9)11;/h1-4,8,12,14,16H,5-7H2,(H,15,17);1H/t12-;/m0./s1
InChIKeySAOHSEHPWMRCHR-YDALLXLXSA-N
MW265.74 g/mol
LogP1.22
Rot. Bonds2

About (3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride

(3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride (PubChem CID 155822805) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is (3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride
PubChem CID155822805
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name(3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride
SMILESCl.O=C1NCCN[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C13H15N3O.ClH/c17-13-12(14-5-6-15-13)7-9-8-16-11-4-2-1-3-10(9)11;/h1-4,8,12,14,16H,5-7H2,(H,15,17);1H/t12-;/m0./s1
InChIKeySAOHSEHPWMRCHR-YDALLXLXSA-N
XLogP1.22
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 102011966
cyclopropane;5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 143030497
(3S,6S,9R)-3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-9-(sulfanylmethyl)-1,4,7-triazonane-2,5,8-trione
CID 58652472
3-(piperazin-2-ylmethyl)-1H-indole;dihydrochloride
CID 140992063
(3S)-3-(1H-indol-3-ylmethyl)-1-(2-phenylethyl)piperazin-2-one;hydrochloride
CID 70203042
(3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione
CID 167927830
3-[[(2S)-piperazin-2-yl]methyl]-1H-indole
CID 59208274
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 121305536
(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
(3R)-1-[2-(2-fluorophenyl)ethyl]-3-(1H-indol-3-ylmethyl)piperazin-2-one
CID 70203151
(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 38350818

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride?
The IUPAC name of (3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride (CID 155822805) is (3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride.
What is the SMILES notation for (3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride?
The canonical SMILES for (3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride is Cl.O=C1NCCN[C@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride?
The InChIKey is SAOHSEHPWMRCHR-YDALLXLXSA-N. The full InChI is InChI=1S/C13H15N3O.ClH/c17-13-12(14-5-6-15-13)7-9-8-16-11-4-2-1-3-10(9)11;/h1-4,8,12,14,16H,5-7H2,(H,15,17);1H/t12-;/m0./s1.
What are the key properties of (3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride?
(3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride has a molecular weight of 265.74 g/mol, XLogP of 1.22, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride is sourced from PubChem (CID 155822805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).