4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide

C30H33BrN4O — CID 142461445

About 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide

4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 142461445) has the molecular formula C30H33BrN4O and a molecular weight of 545.53 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
• PubChem CID: 142461445
• Molecular Formula: C30H33BrN4O
• Molecular Weight: 545.53 g/mol
• Exact Mass: 544.18
• IUPAC Name: 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
• SMILES: CN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2CN(C)C)cc1
• InChI: InChI=1S/C30H33BrN4O/c1-33(2)20-19-32-30(36)24-11-9-22(10-12-24)28-17-18-29(23-13-15-26(31)16-14-23)35(28)27-8-6-5-7-25(27)21-34(3)4/h5-18H,19-21H2,1-4H3,(H,32,36)
• InChIKey: ORQADHFIGFFSFI-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 40.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.53
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?

The IUPAC name of 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide (CID 142461445) is 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide.

What is the SMILES notation for 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?

The canonical SMILES for 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2CN(C)C)cc1.

What is the InChIKey of 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?

The InChIKey is ORQADHFIGFFSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN4O/c1-33(2)20-19-32-30(36)24-11-9-22(10-12-24)28-17-18-29(23-13-15-26(31)16-14-23)35(28)27-8-6-5-7-25(27)21-34(3)4/h5-18H,19-21H2,1-4H3,(H,32,36).

What are the key properties of 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?

4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 545.53 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 142461445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).