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

C29H31BrN4O5S — CID 90985896

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

3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]carbonimidoyl]phenyl]propanoic acid (PubChem CID 90985896) has the molecular formula C29H31BrN4O5S and a molecular weight of 627.56 g/mol. Its IUPAC name is 3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]carbonimidoyl]phenyl]propanoic acid
• PubChem CID: 90985896
• Molecular Formula: C29H31BrN4O5S
• Molecular Weight: 627.56 g/mol
• Exact Mass: 626.12
• IUPAC Name: 3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]carbonimidoyl]phenyl]propanoic acid
• SMILES: CN(C)CCN(c1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)C2C(=O)Nc3cc(Br)ccc32)cc1)S(C)(=O)=O
• InChI: InChI=1S/C29H31BrN4O5S/c1-33(2)16-17-34(40(3,38)39)23-12-10-22(11-13-23)31-28(20-7-4-19(5-8-20)6-15-26(35)36)27-24-14-9-21(30)18-25(24)32-29(27)37/h4-5,7-14,18,27H,6,15-17H2,1-3H3,(H,32,37)(H,35,36)/b31-28+
• InChIKey: HDRGSJXBWFRVNA-CCFHIKDMSA-N
• XLogP: 4.65
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.56
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]carbonimidoyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]carbonimidoyl]phenyl]propanoic acid (CID 90985896) is 3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]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-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]carbonimidoyl]phenyl]propanoic acid?

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

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

The InChIKey is HDRGSJXBWFRVNA-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H31BrN4O5S/c1-33(2)16-17-34(40(3,38)39)23-12-10-22(11-13-23)31-28(20-7-4-19(5-8-20)6-15-26(35)36)27-24-14-9-21(30)18-25(24)32-29(27)37/h4-5,7-14,18,27H,6,15-17H2,1-3H3,(H,32,37)(H,35,36)/b31-28+.

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

3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]carbonimidoyl]phenyl]propanoic acid has a molecular weight of 627.56 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 90985896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).