Ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate

C₁₉H₂₁N₃O₃ — CID 141146638

About Ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate

Ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate (PubChem CID 141146638) has the molecular formula C₁₉H₂₁N₃O₃ and a molecular weight of 339.40 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate.

Molecular Properties

• Compound Name: Ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate
• PubChem CID: 141146638
• Molecular Formula: C₁₉H₂₁N₃O₃
• Molecular Weight: 339.40 g/mol
• Exact Mass: 339.16
• IUPAC Name: ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)n(C2CC2)c2ccc(O)c(Cn3ccnc3)c12
• InChI: InChI=1S/C19H21N3O3/c1-3-25-19(24)17-12(2)22(13-4-5-13)15-6-7-16(23)14(18(15)17)10-21-9-8-20-11-21/h6-9,11,13,23H,3-5,10H2,1-2H3
• InChIKey: WWKBXAJFRQUNRS-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 69.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.40
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate?

The IUPAC name of Ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate (CID 141146638) is ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate.

What is the SMILES notation for Ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate?

The canonical SMILES for Ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate is CCOC(=O)c1c(C)n(C2CC2)c2ccc(O)c(Cn3ccnc3)c12.

What is the InChIKey of Ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate?

The InChIKey is WWKBXAJFRQUNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-3-25-19(24)17-12(2)22(13-4-5-13)15-6-7-16(23)14(18(15)17)10-21-9-8-20-11-21/h6-9,11,13,23H,3-5,10H2,1-2H3.

What are the key properties of Ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate?

Ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate is sourced from PubChem (CID 141146638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141146638 — identifiers, structure, computed properties (public domain)

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