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

C28H36ClN3O2 — CID 20662361

IUPAC1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanol
SMILESCn1c(COc2ccc(Cl)cc2)c(C(O)CN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C28H36ClN3O2/c1-30-25-8-4-3-7-24(25)28(26(30)20-34-23-11-9-21(29)10-12-23)27(33)19-31-17-13-22(14-18-31)32-15-5-2-6-16-32/h3-4,7-12,22,27,33H,2,5-6,13-20H2,1H3
InChIKeyPLMJKPFOCPCXBN-UHFFFAOYSA-N
MW482.07 g/mol
LogP5.39
Rot. Bonds7

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

1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanol (PubChem CID 20662361) has the molecular formula C28H36ClN3O2 and a molecular weight of 482.07 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanol.

Molecular Properties

Compound Name1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanol
PubChem CID20662361
Molecular FormulaC28H36ClN3O2
Molecular Weight482.07 g/mol
Exact Mass481.25
IUPAC Name1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanol
SMILESCn1c(COc2ccc(Cl)cc2)c(C(O)CN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C28H36ClN3O2/c1-30-25-8-4-3-7-24(25)28(26(30)20-34-23-11-9-21(29)10-12-23)27(33)19-31-17-13-22(14-18-31)32-15-5-2-6-16-32/h3-4,7-12,22,27,33H,2,5-6,13-20H2,1H3
InChIKeyPLMJKPFOCPCXBN-UHFFFAOYSA-N
XLogP5.39
TPSA40.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.07
LogP ≤ 55.39
H-Bond Donors ≤ 51
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 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanol?
The IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanol (CID 20662361) is 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanol.
What is the SMILES notation for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanol?
The canonical SMILES for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanol is Cn1c(COc2ccc(Cl)cc2)c(C(O)CN2CCC(N3CCCCC3)CC2)c2ccccc21.
What is the InChIKey of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanol?
The InChIKey is PLMJKPFOCPCXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O2/c1-30-25-8-4-3-7-24(25)28(26(30)20-34-23-11-9-21(29)10-12-23)27(33)19-31-17-13-22(14-18-31)32-15-5-2-6-16-32/h3-4,7-12,22,27,33H,2,5-6,13-20H2,1H3.
What are the key properties of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanol?
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanol has a molecular weight of 482.07 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanol is sourced from PubChem (CID 20662361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).