1-[1-[benzyl(methyl)amino]-3-phenylpropan-2-yl]-3-(1H-indol-3-ylmethyl)piperazin-2-one

C30H34N4O — CID 22906956

IUPAC1-[1-[benzyl(methyl)amino]-3-phenylpropan-2-yl]-3-(1H-indol-3-ylmethyl)piperazin-2-one
SMILESCN(Cc1ccccc1)CC(Cc1ccccc1)N1CCNC(Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C30H34N4O/c1-33(21-24-12-6-3-7-13-24)22-26(18-23-10-4-2-5-11-23)34-17-16-31-29(30(34)35)19-25-20-32-28-15-9-8-14-27(25)28/h2-15,20,26,29,31-32H,16-19,21-22H2,1H3
InChIKeyIYAKBHVHGTXQCM-UHFFFAOYSA-N
MW466.63 g/mol
LogP4.25
Rot. Bonds9

About 1-[1-[benzyl(methyl)amino]-3-phenylpropan-2-yl]-3-(1H-indol-3-ylmethyl)piperazin-2-one

1-[1-[benzyl(methyl)amino]-3-phenylpropan-2-yl]-3-(1H-indol-3-ylmethyl)piperazin-2-one (PubChem CID 22906956) has the molecular formula C30H34N4O and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-[1-[benzyl(methyl)amino]-3-phenylpropan-2-yl]-3-(1H-indol-3-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name1-[1-[benzyl(methyl)amino]-3-phenylpropan-2-yl]-3-(1H-indol-3-ylmethyl)piperazin-2-one
PubChem CID22906956
Molecular FormulaC30H34N4O
Molecular Weight466.63 g/mol
Exact Mass466.27
IUPAC Name1-[1-[benzyl(methyl)amino]-3-phenylpropan-2-yl]-3-(1H-indol-3-ylmethyl)piperazin-2-one
SMILESCN(Cc1ccccc1)CC(Cc1ccccc1)N1CCNC(Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C30H34N4O/c1-33(21-24-12-6-3-7-13-24)22-26(18-23-10-4-2-5-11-23)34-17-16-31-29(30(34)35)19-25-20-32-28-15-9-8-14-27(25)28/h2-15,20,26,29,31-32H,16-19,21-22H2,1H3
InChIKeyIYAKBHVHGTXQCM-UHFFFAOYSA-N
XLogP4.25
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.25
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
N-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide
CID 67634015
(2R)-N-benzyl-2-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]-N-methyl-3-phenylpropanamide
CID 67711601
(2S)-2-[[(2S)-2-[[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 126566274
(3R)-1-[2-(3-hydroxyphenyl)ethyl]-3-(1H-indol-3-ylmethyl)piperazin-2-one
CID 54467062
(3R)-3-(1H-indol-3-ylmethyl)-1-[2-(4-phenylmethoxyphenyl)ethyl]piperazin-2-one
CID 15391970
(3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride
CID 155822805
(3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione
CID 57068910
(3R)-1-[2-(2-fluorophenyl)ethyl]-3-(1H-indol-3-ylmethyl)piperazin-2-one
CID 70203151
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
N-benzyl-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-propan-2-ylacetamide
CID 2462867
(2S)-6-amino-2-[(3S)-3-benzyl-4-[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]hexanamide
CID 118464591

Frequently Asked Questions

What is the IUPAC name of 1-[1-[benzyl(methyl)amino]-3-phenylpropan-2-yl]-3-(1H-indol-3-ylmethyl)piperazin-2-one?
The IUPAC name of 1-[1-[benzyl(methyl)amino]-3-phenylpropan-2-yl]-3-(1H-indol-3-ylmethyl)piperazin-2-one (CID 22906956) is 1-[1-[benzyl(methyl)amino]-3-phenylpropan-2-yl]-3-(1H-indol-3-ylmethyl)piperazin-2-one.
What is the SMILES notation for 1-[1-[benzyl(methyl)amino]-3-phenylpropan-2-yl]-3-(1H-indol-3-ylmethyl)piperazin-2-one?
The canonical SMILES for 1-[1-[benzyl(methyl)amino]-3-phenylpropan-2-yl]-3-(1H-indol-3-ylmethyl)piperazin-2-one is CN(Cc1ccccc1)CC(Cc1ccccc1)N1CCNC(Cc2c[nH]c3ccccc23)C1=O.
What is the InChIKey of 1-[1-[benzyl(methyl)amino]-3-phenylpropan-2-yl]-3-(1H-indol-3-ylmethyl)piperazin-2-one?
The InChIKey is IYAKBHVHGTXQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O/c1-33(21-24-12-6-3-7-13-24)22-26(18-23-10-4-2-5-11-23)34-17-16-31-29(30(34)35)19-25-20-32-28-15-9-8-14-27(25)28/h2-15,20,26,29,31-32H,16-19,21-22H2,1H3.
What are the key properties of 1-[1-[benzyl(methyl)amino]-3-phenylpropan-2-yl]-3-(1H-indol-3-ylmethyl)piperazin-2-one?
1-[1-[benzyl(methyl)amino]-3-phenylpropan-2-yl]-3-(1H-indol-3-ylmethyl)piperazin-2-one has a molecular weight of 466.63 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[benzyl(methyl)amino]-3-phenylpropan-2-yl]-3-(1H-indol-3-ylmethyl)piperazin-2-one is sourced from PubChem (CID 22906956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).