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

C33H45ClN4O — CID 10554658

IUPAC2-[(4-chlorophenoxy)methyl]-1-(2-piperidin-1-ylethyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole
SMILESClc1ccc(OCc2c(CN3CCC(N4CCCCC4)CC3)c3ccccc3n2CCN2CCCCC2)cc1
InChIInChI=1S/C33H45ClN4O/c34-27-11-13-29(14-12-27)39-26-33-31(25-36-21-15-28(16-22-36)37-19-7-2-8-20-37)30-9-3-4-10-32(30)38(33)24-23-35-17-5-1-6-18-35/h3-4,9-14,28H,1-2,5-8,15-26H2
InChIKeyRZOMPVHKLSITDV-UHFFFAOYSA-N
MW549.20 g/mol
LogP6.81
Rot. Bonds9

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

2-[(4-chlorophenoxy)methyl]-1-(2-piperidin-1-ylethyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole (PubChem CID 10554658) has the molecular formula C33H45ClN4O and a molecular weight of 549.20 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-1-(2-piperidin-1-ylethyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-1-(2-piperidin-1-ylethyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole
PubChem CID10554658
Molecular FormulaC33H45ClN4O
Molecular Weight549.20 g/mol
Exact Mass548.33
IUPAC Name2-[(4-chlorophenoxy)methyl]-1-(2-piperidin-1-ylethyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole
SMILESClc1ccc(OCc2c(CN3CCC(N4CCCCC4)CC3)c3ccccc3n2CCN2CCCCC2)cc1
InChIInChI=1S/C33H45ClN4O/c34-27-11-13-29(14-12-27)39-26-33-31(25-36-21-15-28(16-22-36)37-19-7-2-8-20-37)30-9-3-4-10-32(30)38(33)24-23-35-17-5-1-6-18-35/h3-4,9-14,28H,1-2,5-8,15-26H2
InChIKeyRZOMPVHKLSITDV-UHFFFAOYSA-N
XLogP6.81
TPSA23.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.20
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-piperidin-1-ylethyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-1-(2-piperidin-1-ylethyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole (CID 10554658) is 2-[(4-chlorophenoxy)methyl]-1-(2-piperidin-1-ylethyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-1-(2-piperidin-1-ylethyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-1-(2-piperidin-1-ylethyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole is Clc1ccc(OCc2c(CN3CCC(N4CCCCC4)CC3)c3ccccc3n2CCN2CCCCC2)cc1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-1-(2-piperidin-1-ylethyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole?
The InChIKey is RZOMPVHKLSITDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN4O/c34-27-11-13-29(14-12-27)39-26-33-31(25-36-21-15-28(16-22-36)37-19-7-2-8-20-37)30-9-3-4-10-32(30)38(33)24-23-35-17-5-1-6-18-35/h3-4,9-14,28H,1-2,5-8,15-26H2.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-1-(2-piperidin-1-ylethyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole?
2-[(4-chlorophenoxy)methyl]-1-(2-piperidin-1-ylethyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole has a molecular weight of 549.20 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-1-(2-piperidin-1-ylethyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole is sourced from PubChem (CID 10554658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).