methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]-3-bromophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C29H29BrN4O4 — CID 91370362

About methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]-3-bromophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]-3-bromophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91370362) has the molecular formula C29H29BrN4O4 and a molecular weight of 577.48 g/mol. Its IUPAC name is methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]-3-bromophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]-3-bromophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 91370362
• Molecular Formula: C29H29BrN4O4
• Molecular Weight: 577.48 g/mol
• Exact Mass: 576.14
• IUPAC Name: methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]-3-bromophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(CCN(C)C)C(C)=O)c(Br)c1)c1ccccc1
• InChI: InChI=1S/C29H29BrN4O4/c1-18(35)34(15-14-33(2)3)25-13-11-21(17-23(25)30)31-27(19-8-6-5-7-9-19)26-22-12-10-20(29(37)38-4)16-24(22)32-28(26)36/h5-13,16-17,26H,14-15H2,1-4H3,(H,32,36)/b31-27+
• InChIKey: HVSMFSZPOZUTAL-TVKQRKNISA-N
• XLogP: 5.01
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.48
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
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-[acetyl-[2-(dimethylamino)ethyl]amino]-3-bromophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]-3-bromophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91370362) is methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]-3-bromophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]-3-bromophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]-3-bromophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(CCN(C)C)C(C)=O)c(Br)c1)c1ccccc1.

What is the InChIKey of methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]-3-bromophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The InChIKey is HVSMFSZPOZUTAL-TVKQRKNISA-N. The full InChI is InChI=1S/C29H29BrN4O4/c1-18(35)34(15-14-33(2)3)25-13-11-21(17-23(25)30)31-27(19-8-6-5-7-9-19)26-22-12-10-20(29(37)38-4)16-24(22)32-28(26)36/h5-13,16-17,26H,14-15H2,1-4H3,(H,32,36)/b31-27+.

What are the key properties of methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]-3-bromophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]-3-bromophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 577.48 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]-3-bromophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91370362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).