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

C27H34ClN3O — CID 10671331

IUPAC2-[(4-chlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole
SMILESCn1c(COc2ccc(Cl)cc2)c(CN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C27H34ClN3O/c1-29-26-8-4-3-7-24(26)25(27(29)20-32-23-11-9-21(28)10-12-23)19-30-17-13-22(14-18-30)31-15-5-2-6-16-31/h3-4,7-12,22H,2,5-6,13-20H2,1H3
InChIKeyVXWFKWYIVABMRT-UHFFFAOYSA-N
MW452.04 g/mol
LogP5.86
Rot. Bonds6

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

2-[(4-chlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole (PubChem CID 10671331) has the molecular formula C27H34ClN3O and a molecular weight of 452.04 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole
PubChem CID10671331
Molecular FormulaC27H34ClN3O
Molecular Weight452.04 g/mol
Exact Mass451.24
IUPAC Name2-[(4-chlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole
SMILESCn1c(COc2ccc(Cl)cc2)c(CN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C27H34ClN3O/c1-29-26-8-4-3-7-24(26)25(27(29)20-32-23-11-9-21(28)10-12-23)19-30-17-13-22(14-18-30)31-15-5-2-6-16-31/h3-4,7-12,22H,2,5-6,13-20H2,1H3
InChIKeyVXWFKWYIVABMRT-UHFFFAOYSA-N
XLogP5.86
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.04
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole (CID 10671331) is 2-[(4-chlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole is Cn1c(COc2ccc(Cl)cc2)c(CN2CCC(N3CCCCC3)CC2)c2ccccc21.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole?
The InChIKey is VXWFKWYIVABMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O/c1-29-26-8-4-3-7-24(26)25(27(29)20-32-23-11-9-21(28)10-12-23)19-30-17-13-22(14-18-30)31-15-5-2-6-16-31/h3-4,7-12,22H,2,5-6,13-20H2,1H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole?
2-[(4-chlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole has a molecular weight of 452.04 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole is sourced from PubChem (CID 10671331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).