[(E)-[3-cyclopentyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-oxopropylidene]amino] benzoate

C37H34N2O4 — CID 141449161

About [(E)-[3-cyclopentyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-oxopropylidene]amino] benzoate

[(E)-[3-cyclopentyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-oxopropylidene]amino] benzoate (PubChem CID 141449161) has the molecular formula C37H34N2O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is [(E)-[3-cyclopentyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-oxopropylidene]amino] benzoate.

Molecular Properties

• Compound Name: [(E)-[3-cyclopentyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-oxopropylidene]amino] benzoate
• PubChem CID: 141449161
• Molecular Formula: C37H34N2O4
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.25
• IUPAC Name: [(E)-[3-cyclopentyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-oxopropylidene]amino] benzoate
• SMILES: CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(=N\OC(=O)c3ccccc3)C(=O)CC3CCCC3)ccc21
• InChI: InChI=1S/C37H34N2O4/c1-3-39-32-19-17-27(22-30(32)31-23-28(18-20-33(31)39)36(41)29-16-10-7-11-24(29)2)35(34(40)21-25-12-8-9-13-25)38-43-37(42)26-14-5-4-6-15-26/h4-7,10-11,14-20,22-23,25H,3,8-9,12-13,21H2,1-2H3/b38-35+
• InChIKey: VPOAJCSPPLETTG-OBEQGSJMSA-N
• XLogP: 8.06
• TPSA: 77.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-[3-cyclopentyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-oxopropylidene]amino] benzoate?

The IUPAC name of [(E)-[3-cyclopentyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-oxopropylidene]amino] benzoate (CID 141449161) is [(E)-[3-cyclopentyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-oxopropylidene]amino] benzoate.

What is the SMILES notation for [(E)-[3-cyclopentyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-oxopropylidene]amino] benzoate?

The canonical SMILES for [(E)-[3-cyclopentyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-oxopropylidene]amino] benzoate is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(=N\OC(=O)c3ccccc3)C(=O)CC3CCCC3)ccc21.

What is the InChIKey of [(E)-[3-cyclopentyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-oxopropylidene]amino] benzoate?

The InChIKey is VPOAJCSPPLETTG-OBEQGSJMSA-N. The full InChI is InChI=1S/C37H34N2O4/c1-3-39-32-19-17-27(22-30(32)31-23-28(18-20-33(31)39)36(41)29-16-10-7-11-24(29)2)35(34(40)21-25-12-8-9-13-25)38-43-37(42)26-14-5-4-6-15-26/h4-7,10-11,14-20,22-23,25H,3,8-9,12-13,21H2,1-2H3/b38-35+.

What are the key properties of [(E)-[3-cyclopentyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-oxopropylidene]amino] benzoate?

[(E)-[3-cyclopentyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-oxopropylidene]amino] benzoate has a molecular weight of 570.69 g/mol, XLogP of 8.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[3-cyclopentyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-oxopropylidene]amino] benzoate is sourced from PubChem (CID 141449161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).