[(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate

C36H41N3O4 — CID 88591610

About [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate

[(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate (PubChem CID 88591610) has the molecular formula C36H41N3O4 and a molecular weight of 579.74 g/mol. Its IUPAC name is [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate.

Molecular Properties

• Compound Name: [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate
• PubChem CID: 88591610
• Molecular Formula: C36H41N3O4
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.31
• IUPAC Name: [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate
• SMILES: CCCC/C(=N\OC(=O)C(C)(C)N1CCCC1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC
• InChI: InChI=1S/C36H41N3O4/c1-6-8-15-30(37-43-35(42)36(4,5)38-20-11-12-21-38)34(41)26-17-19-32-29(23-26)28-22-25(16-18-31(28)39(32)7-2)33(40)27-14-10-9-13-24(27)3/h9-10,13-14,16-19,22-23H,6-8,11-12,15,20-21H2,1-5H3/b37-30+
• InChIKey: JNPYTYWKEWLORQ-GGFUHWEBSA-N
• XLogP: 7.50
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate?

The IUPAC name of [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate (CID 88591610) is [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate.

What is the SMILES notation for [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate?

The canonical SMILES for [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate is CCCC/C(=N\OC(=O)C(C)(C)N1CCCC1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.

What is the InChIKey of [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate?

The InChIKey is JNPYTYWKEWLORQ-GGFUHWEBSA-N. The full InChI is InChI=1S/C36H41N3O4/c1-6-8-15-30(37-43-35(42)36(4,5)38-20-11-12-21-38)34(41)26-17-19-32-29(23-26)28-22-25(16-18-31(28)39(32)7-2)33(40)27-14-10-9-13-24(27)3/h9-10,13-14,16-19,22-23H,6-8,11-12,15,20-21H2,1-5H3/b37-30+.

What are the key properties of [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate?

[(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate has a molecular weight of 579.74 g/mol, XLogP of 7.50, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 88591610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).