[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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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).