2-[4-[4-[2-(1-ethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone

C34H37N3O2 — CID 162256485

About 2-[4-[4-[2-(1-ethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone

2-[4-[4-[2-(1-ethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone (PubChem CID 162256485) has the molecular formula C34H37N3O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 2-[4-[4-[2-(1-ethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[4-[2-(1-ethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone
• PubChem CID: 162256485
• Molecular Formula: C34H37N3O2
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.29
• IUPAC Name: 2-[4-[4-[2-(1-ethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone
• SMILES: CCn1ccc(C(=O)Cc2ccc(Nc3ccc(CC(=O)c4ccc(N5CCC(C)CC5)cc4)cc3)cc2)c1
• InChI: InChI=1S/C34H37N3O2/c1-3-36-19-18-29(24-36)34(39)23-27-6-12-31(13-7-27)35-30-10-4-26(5-11-30)22-33(38)28-8-14-32(15-9-28)37-20-16-25(2)17-21-37/h4-15,18-19,24-25,35H,3,16-17,20-23H2,1-2H3
• InChIKey: QBUKIVHYGHAXRA-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(1-ethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone?

The IUPAC name of 2-[4-[4-[2-(1-ethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone (CID 162256485) is 2-[4-[4-[2-(1-ethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone.

What is the SMILES notation for 2-[4-[4-[2-(1-ethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone?

The canonical SMILES for 2-[4-[4-[2-(1-ethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone is CCn1ccc(C(=O)Cc2ccc(Nc3ccc(CC(=O)c4ccc(N5CCC(C)CC5)cc4)cc3)cc2)c1.

What is the InChIKey of 2-[4-[4-[2-(1-ethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone?

The InChIKey is QBUKIVHYGHAXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O2/c1-3-36-19-18-29(24-36)34(39)23-27-6-12-31(13-7-27)35-30-10-4-26(5-11-30)22-33(38)28-8-14-32(15-9-28)37-20-16-25(2)17-21-37/h4-15,18-19,24-25,35H,3,16-17,20-23H2,1-2H3.

What are the key properties of 2-[4-[4-[2-(1-ethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone?

2-[4-[4-[2-(1-ethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone has a molecular weight of 519.69 g/mol, XLogP of 7.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-(1-ethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 162256485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).