ethyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(1,3-benzodioxol-5-yl)carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C32H34N4O6 — CID 90866705

About ethyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(1,3-benzodioxol-5-yl)carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

ethyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(1,3-benzodioxol-5-yl)carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 90866705) has the molecular formula C32H34N4O6 and a molecular weight of 570.65 g/mol. Its IUPAC name is ethyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(1,3-benzodioxol-5-yl)carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(1,3-benzodioxol-5-yl)carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 90866705
• Molecular Formula: C32H34N4O6
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.25
• IUPAC Name: ethyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(1,3-benzodioxol-5-yl)carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(CCCN(C)C)C(C)=O)cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H34N4O6/c1-5-40-32(39)22-7-13-25-26(17-22)34-31(38)29(25)30(21-8-14-27-28(18-21)42-19-41-27)33-23-9-11-24(12-10-23)36(20(2)37)16-6-15-35(3)4/h7-14,17-18,29H,5-6,15-16,19H2,1-4H3,(H,34,38)/b33-30+
• InChIKey: CYOQJTZHSSBMSS-KKYHWDRJSA-N
• XLogP: 4.75
• TPSA: 109.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(1,3-benzodioxol-5-yl)carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of ethyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(1,3-benzodioxol-5-yl)carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 90866705) is ethyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(1,3-benzodioxol-5-yl)carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for ethyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(1,3-benzodioxol-5-yl)carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for ethyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(1,3-benzodioxol-5-yl)carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is CCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(CCCN(C)C)C(C)=O)cc1)c1ccc2c(c1)OCO2.

What is the InChIKey of ethyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(1,3-benzodioxol-5-yl)carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The InChIKey is CYOQJTZHSSBMSS-KKYHWDRJSA-N. The full InChI is InChI=1S/C32H34N4O6/c1-5-40-32(39)22-7-13-25-26(17-22)34-31(38)29(25)30(21-8-14-27-28(18-21)42-19-41-27)33-23-9-11-24(12-10-23)36(20(2)37)16-6-15-35(3)4/h7-14,17-18,29H,5-6,15-16,19H2,1-4H3,(H,34,38)/b33-30+.

What are the key properties of ethyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(1,3-benzodioxol-5-yl)carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

ethyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(1,3-benzodioxol-5-yl)carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 570.65 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(1,3-benzodioxol-5-yl)carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 90866705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).