(2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one

C37H40N2O — CID 177495914

About (2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one

(2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one (PubChem CID 177495914) has the molecular formula C37H40N2O and a molecular weight of 528.74 g/mol. Its IUPAC name is (2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one.

Molecular Properties

• Compound Name: (2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
• PubChem CID: 177495914
• Molecular Formula: C37H40N2O
• Molecular Weight: 528.74 g/mol
• Exact Mass: 528.31
• IUPAC Name: (2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
• SMILES: CCN1/C(=C\C=C2\CC/C(=C\C=C3\N(CC)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2ccccc21
• InChI: InChI=1S/C37H40N2O/c1-7-38-30-16-12-11-15-29(30)36(3,4)32(38)23-20-26-17-18-27(35(26)40)21-24-33-37(5,6)34-28-14-10-9-13-25(28)19-22-31(34)39(33)8-2/h9-16,19-24H,7-8,17-18H2,1-6H3/b26-20-,27-21+,32-23-,33-24+
• InChIKey: ZMHDFGZLCSEMLD-HQQKGFLISA-N
• XLogP: 8.76
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one?

The IUPAC name of (2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one (CID 177495914) is (2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one.

What is the SMILES notation for (2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one?

The canonical SMILES for (2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one is CCN1/C(=C\C=C2\CC/C(=C\C=C3\N(CC)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2ccccc21.

What is the InChIKey of (2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one?

The InChIKey is ZMHDFGZLCSEMLD-HQQKGFLISA-N. The full InChI is InChI=1S/C37H40N2O/c1-7-38-30-16-12-11-15-29(30)36(3,4)32(38)23-20-26-17-18-27(35(26)40)21-24-33-37(5,6)34-28-14-10-9-13-25(28)19-22-31(34)39(33)8-2/h9-16,19-24H,7-8,17-18H2,1-6H3/b26-20-,27-21+,32-23-,33-24+.

What are the key properties of (2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one?

(2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one has a molecular weight of 528.74 g/mol, XLogP of 8.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one is sourced from PubChem (CID 177495914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).