2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;(2-ethyl-3H-benzo[e]benzimidazol-5-yl) propanoate;methane;methanol;pyrrolidine

C36H47N5O5 — CID 158702510

About 2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;(2-ethyl-3H-benzo[e]benzimidazol-5-yl) propanoate;methane;methanol;pyrrolidine

2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;(2-ethyl-3H-benzo[e]benzimidazol-5-yl) propanoate;methane;methanol;pyrrolidine (PubChem CID 158702510) has the molecular formula C36H47N5O5 and a molecular weight of 629.80 g/mol. Its IUPAC name is 2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;(2-ethyl-3H-benzo[e]benzimidazol-5-yl) propanoate;methane;methanol;pyrrolidine.

Molecular Properties

• Compound Name: 2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;(2-ethyl-3H-benzo[e]benzimidazol-5-yl) propanoate;methane;methanol;pyrrolidine
• PubChem CID: 158702510
• Molecular Formula: C36H47N5O5
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.36
• IUPAC Name: 2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;(2-ethyl-3H-benzo[e]benzimidazol-5-yl) propanoate;methane;methanol;pyrrolidine
• SMILES: C.C.C1CCNC1.CCC(=O)Oc1cc2[nH]c(CC)nc2c2ccccc12.CCc1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.CO
• InChI: InChI=1S/C16H16N2O2.C13H10N2O2.C4H9N.CH4O.2CH4/c1-3-14-17-12-9-13(20-15(19)4-2)10-7-5-6-8-11(10)16(12)18-14;1-2-9-14-10-7-5-3-4-6-8(7)12(16)13(17)11(10)15-9;1-2-4-5-3-1;1-2;;/h5-9H,3-4H2,1-2H3,(H,17,18);3-6H,2H2,1H3,(H,14,15);5H,1-4H2;2H,1H3;2*1H4
• InChIKey: IHSIDIASQAQKQH-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 150.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;(2-ethyl-3H-benzo[e]benzimidazol-5-yl) propanoate;methane;methanol;pyrrolidine?

The IUPAC name of 2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;(2-ethyl-3H-benzo[e]benzimidazol-5-yl) propanoate;methane;methanol;pyrrolidine (CID 158702510) is 2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;(2-ethyl-3H-benzo[e]benzimidazol-5-yl) propanoate;methane;methanol;pyrrolidine.

What is the SMILES notation for 2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;(2-ethyl-3H-benzo[e]benzimidazol-5-yl) propanoate;methane;methanol;pyrrolidine?

The canonical SMILES for 2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;(2-ethyl-3H-benzo[e]benzimidazol-5-yl) propanoate;methane;methanol;pyrrolidine is C.C.C1CCNC1.CCC(=O)Oc1cc2[nH]c(CC)nc2c2ccccc12.CCc1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.CO.

What is the InChIKey of 2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;(2-ethyl-3H-benzo[e]benzimidazol-5-yl) propanoate;methane;methanol;pyrrolidine?

The InChIKey is IHSIDIASQAQKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2.C13H10N2O2.C4H9N.CH4O.2CH4/c1-3-14-17-12-9-13(20-15(19)4-2)10-7-5-6-8-11(10)16(12)18-14;1-2-9-14-10-7-5-3-4-6-8(7)12(16)13(17)11(10)15-9;1-2-4-5-3-1;1-2;;/h5-9H,3-4H2,1-2H3,(H,17,18);3-6H,2H2,1H3,(H,14,15);5H,1-4H2;2H,1H3;2*1H4.

What are the key properties of 2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;(2-ethyl-3H-benzo[e]benzimidazol-5-yl) propanoate;methane;methanol;pyrrolidine?

2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;(2-ethyl-3H-benzo[e]benzimidazol-5-yl) propanoate;methane;methanol;pyrrolidine has a molecular weight of 629.80 g/mol, XLogP of 6.86, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;(2-ethyl-3H-benzo[e]benzimidazol-5-yl) propanoate;methane;methanol;pyrrolidine is sourced from PubChem (CID 158702510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).