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

C23H27ClN2O — CID 20662421

IUPAC2-[(3-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole
SMILESCn1c(COCc2cccc(Cl)c2)c(CN2CCCCC2)c2ccccc21
InChIInChI=1S/C23H27ClN2O/c1-25-22-11-4-3-10-20(22)21(15-26-12-5-2-6-13-26)23(25)17-27-16-18-8-7-9-19(24)14-18/h3-4,7-11,14H,2,5-6,12-13,15-17H2,1H3
InChIKeyXUVFGOWDWGGOMB-UHFFFAOYSA-N
MW382.94 g/mol
LogP5.53
Rot. Bonds6

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

2-[(3-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole (PubChem CID 20662421) has the molecular formula C23H27ClN2O and a molecular weight of 382.94 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole
PubChem CID20662421
Molecular FormulaC23H27ClN2O
Molecular Weight382.94 g/mol
Exact Mass382.18
IUPAC Name2-[(3-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole
SMILESCn1c(COCc2cccc(Cl)c2)c(CN2CCCCC2)c2ccccc21
InChIInChI=1S/C23H27ClN2O/c1-25-22-11-4-3-10-20(22)21(15-26-12-5-2-6-13-26)23(25)17-27-16-18-8-7-9-19(24)14-18/h3-4,7-11,14H,2,5-6,12-13,15-17H2,1H3
InChIKeyXUVFGOWDWGGOMB-UHFFFAOYSA-N
XLogP5.53
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.94
LogP ≤ 55.53
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-[(3-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole?
The IUPAC name of 2-[(3-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole (CID 20662421) is 2-[(3-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole.
What is the SMILES notation for 2-[(3-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole?
The canonical SMILES for 2-[(3-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole is Cn1c(COCc2cccc(Cl)c2)c(CN2CCCCC2)c2ccccc21.
What is the InChIKey of 2-[(3-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole?
The InChIKey is XUVFGOWDWGGOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O/c1-25-22-11-4-3-10-20(22)21(15-26-12-5-2-6-13-26)23(25)17-27-16-18-8-7-9-19(24)14-18/h3-4,7-11,14H,2,5-6,12-13,15-17H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole?
2-[(3-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole has a molecular weight of 382.94 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole is sourced from PubChem (CID 20662421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).