[(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate

C27H36N2O5 — CID 162463589

About [(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate

[(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate (PubChem CID 162463589) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is [(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
• PubChem CID: 162463589
• Molecular Formula: C27H36N2O5
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.26
• IUPAC Name: [(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
• SMILES: CCCCCC/C(=N\OC(C)=O)C(=O)c1cn(CC)c2ccc(C(=O)C3(O)CCCCC3)cc12
• InChI: InChI=1S/C27H36N2O5/c1-4-6-7-9-12-23(28-34-19(3)30)25(31)22-18-29(5-2)24-14-13-20(17-21(22)24)26(32)27(33)15-10-8-11-16-27/h13-14,17-18,33H,4-12,15-16H2,1-3H3/b28-23+
• InChIKey: VHHWVMXLXYHRKA-WEMUOSSPSA-N
• XLogP: 5.61
• TPSA: 97.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate (CID 162463589) is [(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate is CCCCCC/C(=N\OC(C)=O)C(=O)c1cn(CC)c2ccc(C(=O)C3(O)CCCCC3)cc12.

What is the InChIKey of [(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate?

The InChIKey is VHHWVMXLXYHRKA-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-4-6-7-9-12-23(28-34-19(3)30)25(31)22-18-29(5-2)24-14-13-20(17-21(22)24)26(32)27(33)15-10-8-11-16-27/h13-14,17-18,33H,4-12,15-16H2,1-3H3/b28-23+.

What are the key properties of [(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate?

[(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate has a molecular weight of 468.59 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate is sourced from PubChem (CID 162463589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).