(6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one

C21H23N3O — CID 137340660

IUPAC(6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one
SMILESO=C1CN(CCc2c[nH]c3ccccc23)C[C@H](Cc2ccccc2)N1
InChIInChI=1S/C21H23N3O/c25-21-15-24(14-18(23-21)12-16-6-2-1-3-7-16)11-10-17-13-22-20-9-5-4-8-19(17)20/h1-9,13,18,22H,10-12,14-15H2,(H,23,25)/t18-/m0/s1
InChIKeyAVQMNHZPTMGNDZ-SFHVURJKSA-N
MW333.44 g/mol
LogP2.75
Rot. Bonds5

About (6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one

(6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one (PubChem CID 137340660) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is (6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one
PubChem CID137340660
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name(6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one
SMILESO=C1CN(CCc2c[nH]c3ccccc23)C[C@H](Cc2ccccc2)N1
InChIInChI=1S/C21H23N3O/c25-21-15-24(14-18(23-21)12-16-6-2-1-3-7-16)11-10-17-13-22-20-9-5-4-8-19(17)20/h1-9,13,18,22H,10-12,14-15H2,(H,23,25)/t18-/m0/s1
InChIKeyAVQMNHZPTMGNDZ-SFHVURJKSA-N
XLogP2.75
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
(5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 135010401
3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1H-indole
CID 19610450
1-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]pyrrolidin-2-one
CID 56872329
8-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 13016630
4-[2-(1H-indol-3-yl)ethyl]-1,4-thiazinane 1,1-dioxide
CID 2767993
4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carbaldehyde
CID 91084591
cyclopropyl-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]methanone
CID 110602085
1-[2-(1H-indol-3-yl)ethyl]piperidin-3-ol
CID 3054781
3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 163112973
(3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916068
3-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1H-indole
CID 117007752

Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one (CID 137340660) is (6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one is O=C1CN(CCc2c[nH]c3ccccc23)C[C@H](Cc2ccccc2)N1.
What is the InChIKey of (6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one?
The InChIKey is AVQMNHZPTMGNDZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O/c25-21-15-24(14-18(23-21)12-16-6-2-1-3-7-16)11-10-17-13-22-20-9-5-4-8-19(17)20/h1-9,13,18,22H,10-12,14-15H2,(H,23,25)/t18-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one?
(6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one has a molecular weight of 333.44 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one is sourced from PubChem (CID 137340660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).