methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C28H27N3O5 — CID 91256729

About methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91256729) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 91256729
• Molecular Formula: C28H27N3O5
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.20
• IUPAC Name: methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: CCNCc1ccc(/N=C(\c2ccc3c(c2)OCCO3)C2C(=O)Nc3cc(C(=O)OC)ccc32)cc1
• InChI: InChI=1S/C28H27N3O5/c1-3-29-16-17-4-8-20(9-5-17)30-26(18-7-11-23-24(15-18)36-13-12-35-23)25-21-10-6-19(28(33)34-2)14-22(21)31-27(25)32/h4-11,14-15,25,29H,3,12-13,16H2,1-2H3,(H,31,32)/b30-26+
• InChIKey: XJADLZBQILNVLQ-URGPHPNLSA-N
• XLogP: 4.21
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91256729) is methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is CCNCc1ccc(/N=C(\c2ccc3c(c2)OCCO3)C2C(=O)Nc3cc(C(=O)OC)ccc32)cc1.

What is the InChIKey of methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The InChIKey is XJADLZBQILNVLQ-URGPHPNLSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-3-29-16-17-4-8-20(9-5-17)30-26(18-7-11-23-24(15-18)36-13-12-35-23)25-21-10-6-19(28(33)34-2)14-22(21)31-27(25)32/h4-11,14-15,25,29H,3,12-13,16H2,1-2H3,(H,31,32)/b30-26+.

What are the key properties of methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 485.54 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91256729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).