2-[4-[4-[2-(1-ethylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone

C35H36N2O3 — CID 159067791

About 2-[4-[4-[2-(1-ethylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone

2-[4-[4-[2-(1-ethylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone (PubChem CID 159067791) has the molecular formula C35H36N2O3 and a molecular weight of 532.68 g/mol. Its IUPAC name is 2-[4-[4-[2-(1-ethylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[4-[2-(1-ethylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone
• PubChem CID: 159067791
• Molecular Formula: C35H36N2O3
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.27
• IUPAC Name: 2-[4-[4-[2-(1-ethylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone
• SMILES: CCn1cccc1C(=O)Cc1ccc(C(=O)c2ccc(CC(=O)c3ccc(N4CCC(C)CC4)cc3)cc2)cc1
• InChI: InChI=1S/C35H36N2O3/c1-3-36-20-4-5-32(36)34(39)24-27-8-12-30(13-9-27)35(40)29-10-6-26(7-11-29)23-33(38)28-14-16-31(17-15-28)37-21-18-25(2)19-22-37/h4-17,20,25H,3,18-19,21-24H2,1-2H3
• InChIKey: DDMFYDHRHOVWNZ-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 59.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(1-ethylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone?

The IUPAC name of 2-[4-[4-[2-(1-ethylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone (CID 159067791) is 2-[4-[4-[2-(1-ethylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone.

What is the SMILES notation for 2-[4-[4-[2-(1-ethylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone?

The canonical SMILES for 2-[4-[4-[2-(1-ethylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone is CCn1cccc1C(=O)Cc1ccc(C(=O)c2ccc(CC(=O)c3ccc(N4CCC(C)CC4)cc3)cc2)cc1.

What is the InChIKey of 2-[4-[4-[2-(1-ethylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone?

The InChIKey is DDMFYDHRHOVWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O3/c1-3-36-20-4-5-32(36)34(39)24-27-8-12-30(13-9-27)35(40)29-10-6-26(7-11-29)23-33(38)28-14-16-31(17-15-28)37-21-18-25(2)19-22-37/h4-17,20,25H,3,18-19,21-24H2,1-2H3.

What are the key properties of 2-[4-[4-[2-(1-ethylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone?

2-[4-[4-[2-(1-ethylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone has a molecular weight of 532.68 g/mol, XLogP of 6.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-(1-ethylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 159067791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).