1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one

C35H35N3O3 — CID 4689798

About 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one (PubChem CID 4689798) has the molecular formula C35H35N3O3 and a molecular weight of 545.68 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
• PubChem CID: 4689798
• Molecular Formula: C35H35N3O3
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.27
• IUPAC Name: 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
• SMILES: COc1ccccc1N1CCN(C(=O)CC(c2cccc(Oc3ccccc3)c2)c2cn(C)c3ccccc23)CC1
• InChI: InChI=1S/C35H35N3O3/c1-36-25-31(29-15-6-7-16-32(29)36)30(26-11-10-14-28(23-26)41-27-12-4-3-5-13-27)24-35(39)38-21-19-37(20-22-38)33-17-8-9-18-34(33)40-2/h3-18,23,25,30H,19-22,24H2,1-2H3
• InChIKey: QLYZDYBAPRJTIT-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 46.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one?

The IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one (CID 4689798) is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one.

What is the SMILES notation for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one?

The canonical SMILES for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one is COc1ccccc1N1CCN(C(=O)CC(c2cccc(Oc3ccccc3)c2)c2cn(C)c3ccccc23)CC1.

What is the InChIKey of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one?

The InChIKey is QLYZDYBAPRJTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O3/c1-36-25-31(29-15-6-7-16-32(29)36)30(26-11-10-14-28(23-26)41-27-12-4-3-5-13-27)24-35(39)38-21-19-37(20-22-38)33-17-8-9-18-34(33)40-2/h3-18,23,25,30H,19-22,24H2,1-2H3.

What are the key properties of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one?

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one has a molecular weight of 545.68 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one is sourced from PubChem (CID 4689798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).