[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 2-hydroxy-2-methylpropanoate

C30H30N2O5 — CID 123904230

About [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 2-hydroxy-2-methylpropanoate

[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 2-hydroxy-2-methylpropanoate (PubChem CID 123904230) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 2-hydroxy-2-methylpropanoate.

Molecular Properties

• Compound Name: [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 2-hydroxy-2-methylpropanoate
• PubChem CID: 123904230
• Molecular Formula: C30H30N2O5
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.22
• IUPAC Name: [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 2-hydroxy-2-methylpropanoate
• SMILES: CCC(=NOC(=O)C(C)(C)O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC
• InChI: InChI=1S/C30H30N2O5/c1-6-24(31-37-29(35)30(4,5)36)28(34)20-13-15-26-23(17-20)22-16-19(12-14-25(22)32(26)7-2)27(33)21-11-9-8-10-18(21)3/h8-17,36H,6-7H2,1-5H3
• InChIKey: HZJHOKDSNHKOBI-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 97.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.62
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': '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-oxobutan-2-ylidene]amino] 2-hydroxy-2-methylpropanoate?

The IUPAC name of [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 2-hydroxy-2-methylpropanoate (CID 123904230) is [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 2-hydroxy-2-methylpropanoate.

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

The canonical SMILES for [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 2-hydroxy-2-methylpropanoate is CCC(=NOC(=O)C(C)(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-oxobutan-2-ylidene]amino] 2-hydroxy-2-methylpropanoate?

The InChIKey is HZJHOKDSNHKOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-6-24(31-37-29(35)30(4,5)36)28(34)20-13-15-26-23(17-20)22-16-19(12-14-25(22)32(26)7-2)27(33)21-11-9-8-10-18(21)3/h8-17,36H,6-7H2,1-5H3.

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

[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 2-hydroxy-2-methylpropanoate has a molecular weight of 498.58 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 123904230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).