2-ethyl-N-[5-[(3E)-3-[6-(2-ethylhexanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]hexanamide

C44H62N4O4 — CID 134295466

About 2-ethyl-N-[5-[(3E)-3-[6-(2-ethylhexanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]hexanamide

2-ethyl-N-[5-[(3E)-3-[6-(2-ethylhexanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]hexanamide (PubChem CID 134295466) has the molecular formula C44H62N4O4 and a molecular weight of 711.00 g/mol. Its IUPAC name is 2-ethyl-N-[5-[(3E)-3-[6-(2-ethylhexanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]hexanamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[5-[(3E)-3-[6-(2-ethylhexanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]hexanamide
• PubChem CID: 134295466
• Molecular Formula: C44H62N4O4
• Molecular Weight: 711.00 g/mol
• Exact Mass: 710.48
• IUPAC Name: 2-ethyl-N-[5-[(3E)-3-[6-(2-ethylhexanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]hexanamide
• SMILES: CCCCC(CC)C(=O)/N=C1\C=C2C(=C\C1=C1/C(=O)C(c3cc4c(cc3NC(=O)C(CC)CCCC)N(C)C(C)C4(C)C)=C1O)C(C)(C)C(C)N2C
• InChI: InChI=1S/C44H62N4O4/c1-13-17-19-27(15-3)41(51)45-33-23-35-31(43(7,8)25(5)47(35)11)21-29(33)37-39(49)38(40(37)50)30-22-32-36(48(12)26(6)44(32,9)10)24-34(30)46-42(52)28(16-4)20-18-14-2/h21-28,49H,13-20H2,1-12H3,(H,45,51)/b38-30+,46-34+
• InChIKey: YOUHHWVHTQLHDL-MQELMRHGSA-N
• XLogP: 9.47
• TPSA: 102.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.00
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[5-[(3E)-3-[6-(2-ethylhexanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]hexanamide?

The IUPAC name of 2-ethyl-N-[5-[(3E)-3-[6-(2-ethylhexanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]hexanamide (CID 134295466) is 2-ethyl-N-[5-[(3E)-3-[6-(2-ethylhexanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]hexanamide.

What is the SMILES notation for 2-ethyl-N-[5-[(3E)-3-[6-(2-ethylhexanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]hexanamide?

The canonical SMILES for 2-ethyl-N-[5-[(3E)-3-[6-(2-ethylhexanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]hexanamide is CCCCC(CC)C(=O)/N=C1\C=C2C(=C\C1=C1/C(=O)C(c3cc4c(cc3NC(=O)C(CC)CCCC)N(C)C(C)C4(C)C)=C1O)C(C)(C)C(C)N2C.

What is the InChIKey of 2-ethyl-N-[5-[(3E)-3-[6-(2-ethylhexanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]hexanamide?

The InChIKey is YOUHHWVHTQLHDL-MQELMRHGSA-N. The full InChI is InChI=1S/C44H62N4O4/c1-13-17-19-27(15-3)41(51)45-33-23-35-31(43(7,8)25(5)47(35)11)21-29(33)37-39(49)38(40(37)50)30-22-32-36(48(12)26(6)44(32,9)10)24-34(30)46-42(52)28(16-4)20-18-14-2/h21-28,49H,13-20H2,1-12H3,(H,45,51)/b38-30+,46-34+.

What are the key properties of 2-ethyl-N-[5-[(3E)-3-[6-(2-ethylhexanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]hexanamide?

2-ethyl-N-[5-[(3E)-3-[6-(2-ethylhexanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]hexanamide has a molecular weight of 711.00 g/mol, XLogP of 9.47, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[5-[(3E)-3-[6-(2-ethylhexanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]hexanamide is sourced from PubChem (CID 134295466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).