2-[(4-chlorophenoxy)methyl]-1-methyl-3-(2-piperidin-1-ylethyl)indole

C23H27ClN2O — CID 10524003

IUPAC2-[(4-chlorophenoxy)methyl]-1-methyl-3-(2-piperidin-1-ylethyl)indole
SMILESCn1c(COc2ccc(Cl)cc2)c(CCN2CCCCC2)c2ccccc21
InChIInChI=1S/C23H27ClN2O/c1-25-22-8-4-3-7-20(22)21(13-16-26-14-5-2-6-15-26)23(25)17-27-19-11-9-18(24)10-12-19/h3-4,7-12H,2,5-6,13-17H2,1H3
InChIKeyCUILOIKYNXRMEP-UHFFFAOYSA-N
MW382.94 g/mol
LogP5.44
Rot. Bonds6

About 2-[(4-chlorophenoxy)methyl]-1-methyl-3-(2-piperidin-1-ylethyl)indole

2-[(4-chlorophenoxy)methyl]-1-methyl-3-(2-piperidin-1-ylethyl)indole (PubChem CID 10524003) has the molecular formula C23H27ClN2O and a molecular weight of 382.94 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-1-methyl-3-(2-piperidin-1-ylethyl)indole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-1-methyl-3-(2-piperidin-1-ylethyl)indole
PubChem CID10524003
Molecular FormulaC23H27ClN2O
Molecular Weight382.94 g/mol
Exact Mass382.18
IUPAC Name2-[(4-chlorophenoxy)methyl]-1-methyl-3-(2-piperidin-1-ylethyl)indole
SMILESCn1c(COc2ccc(Cl)cc2)c(CCN2CCCCC2)c2ccccc21
InChIInChI=1S/C23H27ClN2O/c1-25-22-8-4-3-7-20(22)21(13-16-26-14-5-2-6-15-26)23(25)17-27-19-11-9-18(24)10-12-19/h3-4,7-12H,2,5-6,13-17H2,1H3
InChIKeyCUILOIKYNXRMEP-UHFFFAOYSA-N
XLogP5.44
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 ≤ 55.44
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-chlorophenoxy)methyl]-1-methyl-3-(2-piperidin-1-ylethyl)indole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-1-methyl-3-(2-piperidin-1-ylethyl)indole (CID 10524003) is 2-[(4-chlorophenoxy)methyl]-1-methyl-3-(2-piperidin-1-ylethyl)indole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-1-methyl-3-(2-piperidin-1-ylethyl)indole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-1-methyl-3-(2-piperidin-1-ylethyl)indole is Cn1c(COc2ccc(Cl)cc2)c(CCN2CCCCC2)c2ccccc21.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-1-methyl-3-(2-piperidin-1-ylethyl)indole?
The InChIKey is CUILOIKYNXRMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O/c1-25-22-8-4-3-7-20(22)21(13-16-26-14-5-2-6-15-26)23(25)17-27-19-11-9-18(24)10-12-19/h3-4,7-12H,2,5-6,13-17H2,1H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-1-methyl-3-(2-piperidin-1-ylethyl)indole?
2-[(4-chlorophenoxy)methyl]-1-methyl-3-(2-piperidin-1-ylethyl)indole has a molecular weight of 382.94 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-1-methyl-3-(2-piperidin-1-ylethyl)indole is sourced from PubChem (CID 10524003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).