methyl 3-[N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C28H28N4O4 — CID 91215946

About methyl 3-[N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91215946) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is methyl 3-[N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 91215946
• Molecular Formula: C28H28N4O4
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.21
• IUPAC Name: methyl 3-[N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: CNC(=O)CN(C)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(C(=O)OC)ccc32)cc1
• InChI: InChI=1S/C28H28N4O4/c1-29-24(33)17-32(2)16-18-9-12-21(13-10-18)30-26(19-7-5-4-6-8-19)25-22-14-11-20(28(35)36-3)15-23(22)31-27(25)34/h4-15,25H,16-17H2,1-3H3,(H,29,33)(H,31,34)/b30-26+
• InChIKey: MXNUCAIIJJPKPW-URGPHPNLSA-N
• XLogP: 3.51
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of methyl 3-[N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91215946) is methyl 3-[N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for methyl 3-[N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for methyl 3-[N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is CNC(=O)CN(C)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(C(=O)OC)ccc32)cc1.

What is the InChIKey of methyl 3-[N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The InChIKey is MXNUCAIIJJPKPW-URGPHPNLSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-29-24(33)17-32(2)16-18-9-12-21(13-10-18)30-26(19-7-5-4-6-8-19)25-22-14-11-20(28(35)36-3)15-23(22)31-27(25)34/h4-15,25H,16-17H2,1-3H3,(H,29,33)(H,31,34)/b30-26+.

What are the key properties of methyl 3-[N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

methyl 3-[N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 484.56 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91215946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).