3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid

C32H35BrN4O4 — CID 91242371

About 3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid

3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid (PubChem CID 91242371) has the molecular formula C32H35BrN4O4 and a molecular weight of 619.56 g/mol. Its IUPAC name is 3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid
• PubChem CID: 91242371
• Molecular Formula: C32H35BrN4O4
• Molecular Weight: 619.56 g/mol
• Exact Mass: 618.18
• IUPAC Name: 3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid
• SMILES: CN(C)CCCCC(=O)N(C)c1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)C2C(=O)Nc3cc(Br)ccc32)cc1
• InChI: InChI=1S/C32H35BrN4O4/c1-36(2)19-5-4-6-28(38)37(3)25-15-13-24(14-16-25)34-31(22-10-7-21(8-11-22)9-18-29(39)40)30-26-17-12-23(33)20-27(26)35-32(30)41/h7-8,10-17,20,30H,4-6,9,18-19H2,1-3H3,(H,35,41)(H,39,40)/b34-31+
• InChIKey: TZJVDRWPWIJPBG-WUVHBKSUSA-N
• XLogP: 6.02
• TPSA: 102.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.56
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid (CID 91242371) is 3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid is CN(C)CCCCC(=O)N(C)c1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)C2C(=O)Nc3cc(Br)ccc32)cc1.

What is the InChIKey of 3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid?

The InChIKey is TZJVDRWPWIJPBG-WUVHBKSUSA-N. The full InChI is InChI=1S/C32H35BrN4O4/c1-36(2)19-5-4-6-28(38)37(3)25-15-13-24(14-16-25)34-31(22-10-7-21(8-11-22)9-18-29(39)40)30-26-17-12-23(33)20-27(26)35-32(30)41/h7-8,10-17,20,30H,4-6,9,18-19H2,1-3H3,(H,35,41)(H,39,40)/b34-31+.

What are the key properties of 3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid?

3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid has a molecular weight of 619.56 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 91242371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).