2-[(4-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole;hydrochloride

C23H28Cl2N2O — CID 21195948

IUPAC2-[(4-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole;hydrochloride
SMILESCl.Cn1c(COCc2ccc(Cl)cc2)c(CN2CCCCC2)c2ccccc21
InChIInChI=1S/C23H27ClN2O.ClH/c1-25-22-8-4-3-7-20(22)21(15-26-13-5-2-6-14-26)23(25)17-27-16-18-9-11-19(24)12-10-18;/h3-4,7-12H,2,5-6,13-17H2,1H3;1H
InChIKeyLCRSLOYJYLMMSK-UHFFFAOYSA-N
MW419.40 g/mol
LogP5.96
Rot. Bonds6

About 2-[(4-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole;hydrochloride

2-[(4-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole;hydrochloride (PubChem CID 21195948) has the molecular formula C23H28Cl2N2O and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole;hydrochloride.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole;hydrochloride
PubChem CID21195948
Molecular FormulaC23H28Cl2N2O
Molecular Weight419.40 g/mol
Exact Mass418.16
IUPAC Name2-[(4-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole;hydrochloride
SMILESCl.Cn1c(COCc2ccc(Cl)cc2)c(CN2CCCCC2)c2ccccc21
InChIInChI=1S/C23H27ClN2O.ClH/c1-25-22-8-4-3-7-20(22)21(15-26-13-5-2-6-14-26)23(25)17-27-16-18-9-11-19(24)12-10-18;/h3-4,7-12H,2,5-6,13-17H2,1H3;1H
InChIKeyLCRSLOYJYLMMSK-UHFFFAOYSA-N
XLogP5.96
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[(4-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole;hydrochloride?
The IUPAC name of 2-[(4-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole;hydrochloride (CID 21195948) is 2-[(4-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole;hydrochloride.
What is the SMILES notation for 2-[(4-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole;hydrochloride?
The canonical SMILES for 2-[(4-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole;hydrochloride is Cl.Cn1c(COCc2ccc(Cl)cc2)c(CN2CCCCC2)c2ccccc21.
What is the InChIKey of 2-[(4-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole;hydrochloride?
The InChIKey is LCRSLOYJYLMMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O.ClH/c1-25-22-8-4-3-7-20(22)21(15-26-13-5-2-6-14-26)23(25)17-27-16-18-9-11-19(24)12-10-18;/h3-4,7-12H,2,5-6,13-17H2,1H3;1H.
What are the key properties of 2-[(4-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole;hydrochloride?
2-[(4-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole;hydrochloride has a molecular weight of 419.40 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole;hydrochloride is sourced from PubChem (CID 21195948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).