[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate

C30H28N2O3 — CID 58122004

About [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate

[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate (PubChem CID 58122004) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate.

Molecular Properties

• Compound Name: [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate
• PubChem CID: 58122004
• Molecular Formula: C30H28N2O3
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.21
• IUPAC Name: [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate
• SMILES: CC#CCC/C(=N\OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC
• InChI: InChI=1S/C30H28N2O3/c1-5-7-8-13-27(31-35-21(4)33)22-14-16-28-25(18-22)26-19-23(15-17-29(26)32(28)6-2)30(34)24-12-10-9-11-20(24)3/h9-12,14-19H,6,8,13H2,1-4H3/b31-27+
• InChIKey: CCJXPSGZZNMQED-TVKQRKNISA-N
• XLogP: 6.42
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate?

The IUPAC name of [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate (CID 58122004) is [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate.

What is the SMILES notation for [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate?

The canonical SMILES for [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate is CC#CCC/C(=N\OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.

What is the InChIKey of [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate?

The InChIKey is CCJXPSGZZNMQED-TVKQRKNISA-N. The full InChI is InChI=1S/C30H28N2O3/c1-5-7-8-13-27(31-35-21(4)33)22-14-16-28-25(18-22)26-19-23(15-17-29(26)32(28)6-2)30(34)24-12-10-9-11-20(24)3/h9-12,14-19H,6,8,13H2,1-4H3/b31-27+.

What are the key properties of [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate?

[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate has a molecular weight of 464.57 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate is sourced from PubChem (CID 58122004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).