[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate

C25H29N3O3 — CID 16569616

IUPAC[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
SMILESCC(OC(=O)CCc1c[nH]c2ccccc12)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H29N3O3/c1-19(31-24(29)12-11-21-17-26-23-10-6-5-9-22(21)23)25(30)28-15-13-27(14-16-28)18-20-7-3-2-4-8-20/h2-10,17,19,26H,11-16,18H2,1H3
InChIKeyPGJWODRLWQSUPE-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.38
Rot. Bonds7

About [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate

[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate (PubChem CID 16569616) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
PubChem CID16569616
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
SMILESCC(OC(=O)CCc1c[nH]c2ccccc12)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H29N3O3/c1-19(31-24(29)12-11-21-17-26-23-10-6-5-9-22(21)23)25(30)28-15-13-27(14-16-28)18-20-7-3-2-4-8-20/h2-10,17,19,26H,11-16,18H2,1H3
InChIKeyPGJWODRLWQSUPE-UHFFFAOYSA-N
XLogP3.38
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 55355067
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55475903
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 8942689
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 42915341
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(1H-indol-3-yl)butanamide
CID 39985541
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 4833570
[4-(4-benzylpiperazine-1-carbonyl)phenyl] 2-(1H-indol-3-yl)acetate
CID 10837383
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 55418939
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 19323530
benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate
CID 66853352
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoate
CID 55476261
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 18115926

Frequently Asked Questions

What is the IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate (CID 16569616) is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate is CC(OC(=O)CCc1c[nH]c2ccccc12)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is PGJWODRLWQSUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-19(31-24(29)12-11-21-17-26-23-10-6-5-9-22(21)23)25(30)28-15-13-27(14-16-28)18-20-7-3-2-4-8-20/h2-10,17,19,26H,11-16,18H2,1H3.
What are the key properties of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate?
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 419.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 16569616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).