methyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride

C24H30ClN3O2 — CID 118211796

IUPACmethyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cc2c(C)n(CCN3CCNCC3)c3ccccc23)cc1.Cl
InChIInChI=1S/C24H29N3O2.ClH/c1-18-22(17-19-7-9-20(10-8-19)24(28)29-2)21-5-3-4-6-23(21)27(18)16-15-26-13-11-25-12-14-26;/h3-10,25H,11-17H2,1-2H3;1H
InChIKeyICLWIZGVGVINPK-UHFFFAOYSA-N
MW427.98 g/mol
LogP3.65
Rot. Bonds6

About methyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride

methyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride (PubChem CID 118211796) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is methyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride
PubChem CID118211796
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Namemethyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cc2c(C)n(CCN3CCNCC3)c3ccccc23)cc1.Cl
InChIInChI=1S/C24H29N3O2.ClH/c1-18-22(17-19-7-9-20(10-8-19)24(28)29-2)21-5-3-4-6-23(21)27(18)16-15-26-13-11-25-12-14-26;/h3-10,25H,11-17H2,1-2H3;1H
InChIKeyICLWIZGVGVINPK-UHFFFAOYSA-N
XLogP3.65
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride (CID 118211796) is methyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride is COC(=O)c1ccc(Cc2c(C)n(CCN3CCNCC3)c3ccccc23)cc1.Cl.
What is the InChIKey of methyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride?
The InChIKey is ICLWIZGVGVINPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2.ClH/c1-18-22(17-19-7-9-20(10-8-19)24(28)29-2)21-5-3-4-6-23(21)27(18)16-15-26-13-11-25-12-14-26;/h3-10,25H,11-17H2,1-2H3;1H.
What are the key properties of methyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride?
methyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride has a molecular weight of 427.98 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride is sourced from PubChem (CID 118211796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).