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

C30H32N4O5 — CID 137177803

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

methyl 2-hydroxy-3-[N-[4-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate (PubChem CID 137177803) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[N-[4-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-hydroxy-3-[N-[4-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate
• PubChem CID: 137177803
• Molecular Formula: C30H32N4O5
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: methyl 2-hydroxy-3-[N-[4-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate
• SMILES: COC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)NCCN(C)CCO)cc3)c3ccccc3)c2cc1C
• InChI: InChI=1S/C30H32N4O5/c1-19-17-24-25(18-23(19)30(38)39-3)33-29(37)26(24)27(20-7-5-4-6-8-20)32-22-11-9-21(10-12-22)28(36)31-13-14-34(2)15-16-35/h4-12,17-18,33,35,37H,13-16H2,1-3H3,(H,31,36)/b32-27+
• InChIKey: ANOZPRNEIVUUTH-QVAGMWBUSA-N
• XLogP: 3.79
• TPSA: 127.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
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 2-hydroxy-3-[N-[4-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate?

The IUPAC name of methyl 2-hydroxy-3-[N-[4-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate (CID 137177803) is methyl 2-hydroxy-3-[N-[4-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate.

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

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

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

The InChIKey is ANOZPRNEIVUUTH-QVAGMWBUSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-19-17-24-25(18-23(19)30(38)39-3)33-29(37)26(24)27(20-7-5-4-6-8-20)32-22-11-9-21(10-12-22)28(36)31-13-14-34(2)15-16-35/h4-12,17-18,33,35,37H,13-16H2,1-3H3,(H,31,36)/b32-27+.

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

methyl 2-hydroxy-3-[N-[4-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 3.79, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-hydroxy-3-[N-[4-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate is sourced from PubChem (CID 137177803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).