(3R)-3-(1H-indol-3-ylmethyl)-1-[2-(4-phenylmethoxyphenyl)ethyl]piperazin-2-one

C28H29N3O2 — CID 15391970

IUPAC(3R)-3-(1H-indol-3-ylmethyl)-1-[2-(4-phenylmethoxyphenyl)ethyl]piperazin-2-one
SMILESO=C1[C@@H](Cc2c[nH]c3ccccc23)NCCN1CCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H29N3O2/c32-28-27(18-23-19-30-26-9-5-4-8-25(23)26)29-15-17-31(28)16-14-21-10-12-24(13-11-21)33-20-22-6-2-1-3-7-22/h1-13,19,27,29-30H,14-18,20H2/t27-/m1/s1
InChIKeyVBWPJWDQQQVGLC-HHHXNRCGSA-N
MW439.56 g/mol
LogP4.33
Rot. Bonds8

About (3R)-3-(1H-indol-3-ylmethyl)-1-[2-(4-phenylmethoxyphenyl)ethyl]piperazin-2-one

(3R)-3-(1H-indol-3-ylmethyl)-1-[2-(4-phenylmethoxyphenyl)ethyl]piperazin-2-one (PubChem CID 15391970) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (3R)-3-(1H-indol-3-ylmethyl)-1-[2-(4-phenylmethoxyphenyl)ethyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-3-(1H-indol-3-ylmethyl)-1-[2-(4-phenylmethoxyphenyl)ethyl]piperazin-2-one
PubChem CID15391970
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(3R)-3-(1H-indol-3-ylmethyl)-1-[2-(4-phenylmethoxyphenyl)ethyl]piperazin-2-one
SMILESO=C1[C@@H](Cc2c[nH]c3ccccc23)NCCN1CCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H29N3O2/c32-28-27(18-23-19-30-26-9-5-4-8-25(23)26)29-15-17-31(28)16-14-21-10-12-24(13-11-21)33-20-22-6-2-1-3-7-22/h1-13,19,27,29-30H,14-18,20H2/t27-/m1/s1
InChIKeyVBWPJWDQQQVGLC-HHHXNRCGSA-N
XLogP4.33
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(1H-indol-3-ylmethyl)-1-(2-phenylethyl)piperazin-2-one;hydrochloride
CID 70203042
(3R)-1-[2-(3-hydroxyphenyl)ethyl]-3-(1H-indol-3-ylmethyl)piperazin-2-one
CID 54467062
(3R)-1-[2-(2-fluorophenyl)ethyl]-3-(1H-indol-3-ylmethyl)piperazin-2-one
CID 70203151
3-(3-aminopropyl)-1-(2-phenylethyl)piperazin-2-one
CID 141062429
1-[1-[benzyl(methyl)amino]-3-phenylpropan-2-yl]-3-(1H-indol-3-ylmethyl)piperazin-2-one
CID 22906956
(3R)-3-(1H-indol-3-ylmethyl)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-1-(2-phenylethyl)piperazin-2-one
CID 15391977
(3R)-3-(1H-indol-3-ylmethyl)-4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1-(2-phenylethyl)piperazin-2-one
CID 18666998
1-ethyl-3-(4-phenylmethoxyphenyl)piperazin-2-one
CID 23225789
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
N-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide
CID 67634015
4-benzyl-2-(1H-indol-3-ylmethyl)morpholin-3-one
CID 10245452
1-[1-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]piperidin-4-yl]imidazolidin-2-one
CID 15572651

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1H-indol-3-ylmethyl)-1-[2-(4-phenylmethoxyphenyl)ethyl]piperazin-2-one?
The IUPAC name of (3R)-3-(1H-indol-3-ylmethyl)-1-[2-(4-phenylmethoxyphenyl)ethyl]piperazin-2-one (CID 15391970) is (3R)-3-(1H-indol-3-ylmethyl)-1-[2-(4-phenylmethoxyphenyl)ethyl]piperazin-2-one.
What is the SMILES notation for (3R)-3-(1H-indol-3-ylmethyl)-1-[2-(4-phenylmethoxyphenyl)ethyl]piperazin-2-one?
The canonical SMILES for (3R)-3-(1H-indol-3-ylmethyl)-1-[2-(4-phenylmethoxyphenyl)ethyl]piperazin-2-one is O=C1[C@@H](Cc2c[nH]c3ccccc23)NCCN1CCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (3R)-3-(1H-indol-3-ylmethyl)-1-[2-(4-phenylmethoxyphenyl)ethyl]piperazin-2-one?
The InChIKey is VBWPJWDQQQVGLC-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H29N3O2/c32-28-27(18-23-19-30-26-9-5-4-8-25(23)26)29-15-17-31(28)16-14-21-10-12-24(13-11-21)33-20-22-6-2-1-3-7-22/h1-13,19,27,29-30H,14-18,20H2/t27-/m1/s1.
What are the key properties of (3R)-3-(1H-indol-3-ylmethyl)-1-[2-(4-phenylmethoxyphenyl)ethyl]piperazin-2-one?
(3R)-3-(1H-indol-3-ylmethyl)-1-[2-(4-phenylmethoxyphenyl)ethyl]piperazin-2-one has a molecular weight of 439.56 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1H-indol-3-ylmethyl)-1-[2-(4-phenylmethoxyphenyl)ethyl]piperazin-2-one is sourced from PubChem (CID 15391970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).