2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-(piperidin-1-ylmethyl)indole

C22H24Cl2N2O — CID 10692519

IUPAC2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-(piperidin-1-ylmethyl)indole
SMILESCn1c(COc2ccc(Cl)cc2Cl)c(CN2CCCCC2)c2ccccc21
InChIInChI=1S/C22H24Cl2N2O/c1-25-20-8-4-3-7-17(20)18(14-26-11-5-2-6-12-26)21(25)15-27-22-10-9-16(23)13-19(22)24/h3-4,7-10,13H,2,5-6,11-12,14-15H2,1H3
InChIKeyCBTXBKZASCULII-UHFFFAOYSA-N
MW403.35 g/mol
LogP6.05
Rot. Bonds5

About 2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-(piperidin-1-ylmethyl)indole

2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-(piperidin-1-ylmethyl)indole (PubChem CID 10692519) has the molecular formula C22H24Cl2N2O and a molecular weight of 403.35 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-(piperidin-1-ylmethyl)indole.

Molecular Properties

Compound Name2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-(piperidin-1-ylmethyl)indole
PubChem CID10692519
Molecular FormulaC22H24Cl2N2O
Molecular Weight403.35 g/mol
Exact Mass402.13
IUPAC Name2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-(piperidin-1-ylmethyl)indole
SMILESCn1c(COc2ccc(Cl)cc2Cl)c(CN2CCCCC2)c2ccccc21
InChIInChI=1S/C22H24Cl2N2O/c1-25-20-8-4-3-7-17(20)18(14-26-11-5-2-6-12-26)21(25)15-27-22-10-9-16(23)13-19(22)24/h3-4,7-10,13H,2,5-6,11-12,14-15H2,1H3
InChIKeyCBTXBKZASCULII-UHFFFAOYSA-N
XLogP6.05
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 56.05
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-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-(piperidin-1-ylmethyl)indole?
The IUPAC name of 2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-(piperidin-1-ylmethyl)indole (CID 10692519) is 2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-(piperidin-1-ylmethyl)indole.
What is the SMILES notation for 2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-(piperidin-1-ylmethyl)indole?
The canonical SMILES for 2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-(piperidin-1-ylmethyl)indole is Cn1c(COc2ccc(Cl)cc2Cl)c(CN2CCCCC2)c2ccccc21.
What is the InChIKey of 2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-(piperidin-1-ylmethyl)indole?
The InChIKey is CBTXBKZASCULII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O/c1-25-20-8-4-3-7-17(20)18(14-26-11-5-2-6-12-26)21(25)15-27-22-10-9-16(23)13-19(22)24/h3-4,7-10,13H,2,5-6,11-12,14-15H2,1H3.
What are the key properties of 2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-(piperidin-1-ylmethyl)indole?
2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-(piperidin-1-ylmethyl)indole has a molecular weight of 403.35 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-(piperidin-1-ylmethyl)indole is sourced from PubChem (CID 10692519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).