3-[N-[1-[4-(dimethylamino)-4-oxobutanoyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid

C30H28N4O5 — CID 123663170

About 3-[N-[1-[4-(dimethylamino)-4-oxobutanoyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid

3-[N-[1-[4-(dimethylamino)-4-oxobutanoyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid (PubChem CID 123663170) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is 3-[N-[1-[4-(dimethylamino)-4-oxobutanoyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[N-[1-[4-(dimethylamino)-4-oxobutanoyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid
• PubChem CID: 123663170
• Molecular Formula: C30H28N4O5
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.21
• IUPAC Name: 3-[N-[1-[4-(dimethylamino)-4-oxobutanoyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid
• SMILES: CN(C)C(=O)CCC(=O)N1CCc2cc(/N=C(\c3ccccc3)C3C(=O)Nc4cc(C(=O)O)ccc43)ccc21
• InChI: InChI=1S/C30H28N4O5/c1-33(2)25(35)12-13-26(36)34-15-14-19-16-21(9-11-24(19)34)31-28(18-6-4-3-5-7-18)27-22-10-8-20(30(38)39)17-23(22)32-29(27)37/h3-11,16-17,27H,12-15H2,1-2H3,(H,32,37)(H,38,39)/b31-28+
• InChIKey: LCCSAENWJUKYCC-CCFHIKDMSA-N
• XLogP: 4.00
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	4.00
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-[N-[1-[4-(dimethylamino)-4-oxobutanoyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid?

The IUPAC name of 3-[N-[1-[4-(dimethylamino)-4-oxobutanoyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid (CID 123663170) is 3-[N-[1-[4-(dimethylamino)-4-oxobutanoyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid.

What is the SMILES notation for 3-[N-[1-[4-(dimethylamino)-4-oxobutanoyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid?

The canonical SMILES for 3-[N-[1-[4-(dimethylamino)-4-oxobutanoyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid is CN(C)C(=O)CCC(=O)N1CCc2cc(/N=C(\c3ccccc3)C3C(=O)Nc4cc(C(=O)O)ccc43)ccc21.

What is the InChIKey of 3-[N-[1-[4-(dimethylamino)-4-oxobutanoyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid?

The InChIKey is LCCSAENWJUKYCC-CCFHIKDMSA-N. The full InChI is InChI=1S/C30H28N4O5/c1-33(2)25(35)12-13-26(36)34-15-14-19-16-21(9-11-24(19)34)31-28(18-6-4-3-5-7-18)27-22-10-8-20(30(38)39)17-23(22)32-29(27)37/h3-11,16-17,27H,12-15H2,1-2H3,(H,32,37)(H,38,39)/b31-28+.

What are the key properties of 3-[N-[1-[4-(dimethylamino)-4-oxobutanoyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid?

3-[N-[1-[4-(dimethylamino)-4-oxobutanoyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid has a molecular weight of 524.58 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-[1-[4-(dimethylamino)-4-oxobutanoyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid is sourced from PubChem (CID 123663170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).