[4-(4-benzylpiperazine-1-carbonyl)phenyl] 2-(1H-indol-3-yl)acetate

C28H27N3O3 — CID 10837383

IUPAC[4-(4-benzylpiperazine-1-carbonyl)phenyl] 2-(1H-indol-3-yl)acetate
SMILESO=C(Cc1c[nH]c2ccccc12)Oc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H27N3O3/c32-27(18-23-19-29-26-9-5-4-8-25(23)26)34-24-12-10-22(11-13-24)28(33)31-16-14-30(15-17-31)20-21-6-2-1-3-7-21/h1-13,19,29H,14-18,20H2
InChIKeyWCLZIIRBQXUAIA-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.27
Rot. Bonds6

About [4-(4-benzylpiperazine-1-carbonyl)phenyl] 2-(1H-indol-3-yl)acetate

[4-(4-benzylpiperazine-1-carbonyl)phenyl] 2-(1H-indol-3-yl)acetate (PubChem CID 10837383) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is [4-(4-benzylpiperazine-1-carbonyl)phenyl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[4-(4-benzylpiperazine-1-carbonyl)phenyl] 2-(1H-indol-3-yl)acetate
PubChem CID10837383
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name[4-(4-benzylpiperazine-1-carbonyl)phenyl] 2-(1H-indol-3-yl)acetate
SMILESO=C(Cc1c[nH]c2ccccc12)Oc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H27N3O3/c32-27(18-23-19-29-26-9-5-4-8-25(23)26)34-24-12-10-22(11-13-24)28(33)31-16-14-30(15-17-31)20-21-6-2-1-3-7-21/h1-13,19,29H,14-18,20H2
InChIKeyWCLZIIRBQXUAIA-UHFFFAOYSA-N
XLogP4.27
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-benzylpiperazine-1-carbonyl)phenyl] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [4-(4-benzylpiperazine-1-carbonyl)phenyl] 2-(1H-indol-3-yl)acetate (CID 10837383) is [4-(4-benzylpiperazine-1-carbonyl)phenyl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [4-(4-benzylpiperazine-1-carbonyl)phenyl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [4-(4-benzylpiperazine-1-carbonyl)phenyl] 2-(1H-indol-3-yl)acetate is O=C(Cc1c[nH]c2ccccc12)Oc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of [4-(4-benzylpiperazine-1-carbonyl)phenyl] 2-(1H-indol-3-yl)acetate?
The InChIKey is WCLZIIRBQXUAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c32-27(18-23-19-29-26-9-5-4-8-25(23)26)34-24-12-10-22(11-13-24)28(33)31-16-14-30(15-17-31)20-21-6-2-1-3-7-21/h1-13,19,29H,14-18,20H2.
What are the key properties of [4-(4-benzylpiperazine-1-carbonyl)phenyl] 2-(1H-indol-3-yl)acetate?
[4-(4-benzylpiperazine-1-carbonyl)phenyl] 2-(1H-indol-3-yl)acetate has a molecular weight of 453.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzylpiperazine-1-carbonyl)phenyl] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 10837383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).