(E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one

C27H23N3O3 — CID 136818145

About (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one

(E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 136818145) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
• PubChem CID: 136818145
• Molecular Formula: C27H23N3O3
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.17
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
• SMILES: CCOc1cc(C(=O)/C(=C/c2c[nH]c3ccccc23)c2nc3ccccc3[nH]2)ccc1OC
• InChI: InChI=1S/C27H23N3O3/c1-3-33-25-15-17(12-13-24(25)32-2)26(31)20(27-29-22-10-6-7-11-23(22)30-27)14-18-16-28-21-9-5-4-8-19(18)21/h4-16,28H,3H2,1-2H3,(H,29,30)/b20-14-
• InChIKey: LSBNUOLVUHDMGP-ZHZULCJRSA-N
• XLogP: 5.88
• TPSA: 80.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?

The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one (CID 136818145) is (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?

The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one is CCOc1cc(C(=O)/C(=C/c2c[nH]c3ccccc23)c2nc3ccccc3[nH]2)ccc1OC.

What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?

The InChIKey is LSBNUOLVUHDMGP-ZHZULCJRSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-3-33-25-15-17(12-13-24(25)32-2)26(31)20(27-29-22-10-6-7-11-23(22)30-27)14-18-16-28-21-9-5-4-8-19(18)21/h4-16,28H,3H2,1-2H3,(H,29,30)/b20-14-.

What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?

(E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 437.50 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 136818145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).