Ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate

C₂₇H₂₃N₅O₃ — CID 135837921

About Ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate

Ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 135837921) has the molecular formula C₂₇H₂₃N₅O₃ and a molecular weight of 465.51 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: Ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate
• PubChem CID: 135837921
• Molecular Formula: C₂₇H₂₃N₅O₃
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.18
• IUPAC Name: ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(/C(=N/c3ccc(Cn4nccn4)cc3)c3ccccc3)c(O)[nH]c2c1
• InChI: InChI=1S/C27H23N5O3/c1-2-35-27(34)20-10-13-22-23(16-20)31-26(33)24(22)25(19-6-4-3-5-7-19)30-21-11-8-18(9-12-21)17-32-28-14-15-29-32/h3-16,31,33H,2,17H2,1H3/b30-25+
• InChIKey: MDPWVSPPHVGASU-QCWLDUFUSA-N
• XLogP: 4.86
• TPSA: 105.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	4.86
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 Ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate?

The IUPAC name of Ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate (CID 135837921) is ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate.

What is the SMILES notation for Ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate?

The canonical SMILES for Ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate is CCOC(=O)c1ccc2c(/C(=N/c3ccc(Cn4nccn4)cc3)c3ccccc3)c(O)[nH]c2c1.

What is the InChIKey of Ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate?

The InChIKey is MDPWVSPPHVGASU-QCWLDUFUSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-2-35-27(34)20-10-13-22-23(16-20)31-26(33)24(22)25(19-6-4-3-5-7-19)30-21-11-8-18(9-12-21)17-32-28-14-15-29-32/h3-16,31,33H,2,17H2,1H3/b30-25+.

What are the key properties of Ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate?

Ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 135837921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135837921 — identifiers, structure, computed properties (public domain)

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