[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate

C30H30N2O4 — CID 123819915

About [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate

[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate (PubChem CID 123819915) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate
• PubChem CID: 123819915
• Molecular Formula: C30H30N2O4
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.22
• IUPAC Name: [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate
• SMILES: CCCCC(=NOC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC
• InChI: InChI=1S/C30H30N2O4/c1-5-7-12-26(31-36-20(4)33)30(35)22-14-16-28-25(18-22)24-17-21(13-15-27(24)32(28)6-2)29(34)23-11-9-8-10-19(23)3/h8-11,13-18H,5-7,12H2,1-4H3
• InChIKey: FFIKVNLMLMJZFB-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 77.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	6.65
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 [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate?

The IUPAC name of [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate (CID 123819915) is [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate.

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

The canonical SMILES for [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate is CCCCC(=NOC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.

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

The InChIKey is FFIKVNLMLMJZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-5-7-12-26(31-36-20(4)33)30(35)22-14-16-28-25(18-22)24-17-21(13-15-27(24)32(28)6-2)29(34)23-11-9-8-10-19(23)3/h8-11,13-18H,5-7,12H2,1-4H3.

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

[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate has a molecular weight of 482.58 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate is sourced from PubChem (CID 123819915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).