methyl 3-[N-[4-[2-(dimethylamino)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate

C29H30N4O5 — CID 137209159

About methyl 3-[N-[4-[2-(dimethylamino)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate

methyl 3-[N-[4-[2-(dimethylamino)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate (PubChem CID 137209159) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is methyl 3-[N-[4-[2-(dimethylamino)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[2-(dimethylamino)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate
• PubChem CID: 137209159
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: methyl 3-[N-[4-[2-(dimethylamino)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate
• SMILES: COC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)NOCCN(C)C)cc3)c3ccccc3)c2cc1C
• InChI: InChI=1S/C29H30N4O5/c1-18-16-23-24(17-22(18)29(36)37-4)31-28(35)25(23)26(19-8-6-5-7-9-19)30-21-12-10-20(11-13-21)27(34)32-38-15-14-33(2)3/h5-13,16-17,31,35H,14-15H2,1-4H3,(H,32,34)/b30-26+
• InChIKey: FXXSUBWIEWAZJN-URGPHPNLSA-N
• XLogP: 4.36
• TPSA: 116.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[4-[2-(dimethylamino)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?

The IUPAC name of methyl 3-[N-[4-[2-(dimethylamino)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate (CID 137209159) is methyl 3-[N-[4-[2-(dimethylamino)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate.

What is the SMILES notation for methyl 3-[N-[4-[2-(dimethylamino)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?

The canonical SMILES for methyl 3-[N-[4-[2-(dimethylamino)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate is COC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)NOCCN(C)C)cc3)c3ccccc3)c2cc1C.

What is the InChIKey of methyl 3-[N-[4-[2-(dimethylamino)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?

The InChIKey is FXXSUBWIEWAZJN-URGPHPNLSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-18-16-23-24(17-22(18)29(36)37-4)31-28(35)25(23)26(19-8-6-5-7-9-19)30-21-12-10-20(11-13-21)27(34)32-38-15-14-33(2)3/h5-13,16-17,31,35H,14-15H2,1-4H3,(H,32,34)/b30-26+.

What are the key properties of methyl 3-[N-[4-[2-(dimethylamino)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?

methyl 3-[N-[4-[2-(dimethylamino)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate has a molecular weight of 514.58 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[2-(dimethylamino)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate is sourced from PubChem (CID 137209159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).