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

C31H33ClN4O4 — CID 91411024

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

3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid (PubChem CID 91411024) has the molecular formula C31H33ClN4O4 and a molecular weight of 561.08 g/mol. Its IUPAC name is 3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid
• PubChem CID: 91411024
• Molecular Formula: C31H33ClN4O4
• Molecular Weight: 561.08 g/mol
• Exact Mass: 560.22
• IUPAC Name: 3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid
• SMILES: CN(C)CCCC(=O)N(C)c1ccc(/N=C(\c2cccc(CCC(=O)O)c2)C2C(=O)Nc3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C31H33ClN4O4/c1-35(2)17-5-8-27(37)36(3)24-13-11-23(12-14-24)33-30(21-7-4-6-20(18-21)9-16-28(38)39)29-25-15-10-22(32)19-26(25)34-31(29)40/h4,6-7,10-15,18-19,29H,5,8-9,16-17H2,1-3H3,(H,34,40)(H,38,39)/b33-30+
• InChIKey: ZRVNXLUIZYKOJO-KKYHWDRJSA-N
• XLogP: 5.52
• TPSA: 102.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.08
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid (CID 91411024) is 3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid is CN(C)CCCC(=O)N(C)c1ccc(/N=C(\c2cccc(CCC(=O)O)c2)C2C(=O)Nc3cc(Cl)ccc32)cc1.

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

The InChIKey is ZRVNXLUIZYKOJO-KKYHWDRJSA-N. The full InChI is InChI=1S/C31H33ClN4O4/c1-35(2)17-5-8-27(37)36(3)24-13-11-23(12-14-24)33-30(21-7-4-6-20(18-21)9-16-28(38)39)29-25-15-10-22(32)19-26(25)34-31(29)40/h4,6-7,10-15,18-19,29H,5,8-9,16-17H2,1-3H3,(H,34,40)(H,38,39)/b33-30+.

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

3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid has a molecular weight of 561.08 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 91411024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).