3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one

C36H35ClFN3O2 — CID 83273427

About 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one

3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one (PubChem CID 83273427) has the molecular formula C36H35ClFN3O2 and a molecular weight of 596.15 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one
• PubChem CID: 83273427
• Molecular Formula: C36H35ClFN3O2
• Molecular Weight: 596.15 g/mol
• Exact Mass: 595.24
• IUPAC Name: 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one
• SMILES: CCN1CCN(C(=O)CC(c2cccc(Oc3ccc(Cl)cc3)c2)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1
• InChI: InChI=1S/C36H35ClFN3O2/c1-2-39-18-20-40(21-19-39)36(42)23-33(27-6-5-7-31(22-27)43-30-16-12-28(37)13-17-30)34-25-41(35-9-4-3-8-32(34)35)24-26-10-14-29(38)15-11-26/h3-17,22,25,33H,2,18-21,23-24H2,1H3
• InChIKey: RXOMNYOWLAEKSC-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 37.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.15
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one?

The IUPAC name of 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one (CID 83273427) is 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one.

What is the SMILES notation for 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one?

The canonical SMILES for 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one is CCN1CCN(C(=O)CC(c2cccc(Oc3ccc(Cl)cc3)c2)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1.

What is the InChIKey of 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one?

The InChIKey is RXOMNYOWLAEKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClFN3O2/c1-2-39-18-20-40(21-19-39)36(42)23-33(27-6-5-7-31(22-27)43-30-16-12-28(37)13-17-30)34-25-41(35-9-4-3-8-32(34)35)24-26-10-14-29(38)15-11-26/h3-17,22,25,33H,2,18-21,23-24H2,1H3.

What are the key properties of 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one?

3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one has a molecular weight of 596.15 g/mol, XLogP of 7.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one is sourced from PubChem (CID 83273427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).