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

C27H26ClN3O3 — CID 90920074

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

3-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[3-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid (PubChem CID 90920074) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is 3-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[3-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[3-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid
• PubChem CID: 90920074
• Molecular Formula: C27H26ClN3O3
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.17
• IUPAC Name: 3-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[3-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid
• SMILES: CN(C)Cc1cccc(/N=C(\c2ccc(CCC(=O)O)cc2)C2C(=O)Nc3cc(Cl)ccc32)c1
• InChI: InChI=1S/C27H26ClN3O3/c1-31(2)16-18-4-3-5-21(14-18)29-26(19-9-6-17(7-10-19)8-13-24(32)33)25-22-12-11-20(28)15-23(22)30-27(25)34/h3-7,9-12,14-15,25H,8,13,16H2,1-2H3,(H,30,34)(H,32,33)/b29-26+
• InChIKey: UBNSETHBRFOVQA-PBBVDAKRSA-N
• XLogP: 5.28
• TPSA: 82.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.98
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[3-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[3-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid (CID 90920074) is 3-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[3-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[3-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid is CN(C)Cc1cccc(/N=C(\c2ccc(CCC(=O)O)cc2)C2C(=O)Nc3cc(Cl)ccc32)c1.

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

The InChIKey is UBNSETHBRFOVQA-PBBVDAKRSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-31(2)16-18-4-3-5-21(14-18)29-26(19-9-6-17(7-10-19)8-13-24(32)33)25-22-12-11-20(28)15-23(22)30-27(25)34/h3-7,9-12,14-15,25H,8,13,16H2,1-2H3,(H,30,34)(H,32,33)/b29-26+.

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

3-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[3-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid has a molecular weight of 475.98 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[3-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 90920074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).