[(E)-[7-ethyl-10-(2-methylbenzoyl)-2,3-dihydropyrano[3,2-c]carbazol-4-ylidene]amino] 2-methylpropanoate

C29H28N2O4 — CID 89104999

About [(E)-[7-ethyl-10-(2-methylbenzoyl)-2,3-dihydropyrano[3,2-c]carbazol-4-ylidene]amino] 2-methylpropanoate

[(E)-[7-ethyl-10-(2-methylbenzoyl)-2,3-dihydropyrano[3,2-c]carbazol-4-ylidene]amino] 2-methylpropanoate (PubChem CID 89104999) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is [(E)-[7-ethyl-10-(2-methylbenzoyl)-2,3-dihydropyrano[3,2-c]carbazol-4-ylidene]amino] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(E)-[7-ethyl-10-(2-methylbenzoyl)-2,3-dihydropyrano[3,2-c]carbazol-4-ylidene]amino] 2-methylpropanoate
• PubChem CID: 89104999
• Molecular Formula: C29H28N2O4
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.20
• IUPAC Name: [(E)-[7-ethyl-10-(2-methylbenzoyl)-2,3-dihydropyrano[3,2-c]carbazol-4-ylidene]amino] 2-methylpropanoate
• SMILES: CCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)/C(=N/OC(=O)C(C)C)CCO3
• InChI: InChI=1S/C29H28N2O4/c1-5-31-24-12-10-19(27(32)20-9-7-6-8-18(20)4)16-22(24)26-25(31)13-11-21-23(14-15-34-28(21)26)30-35-29(33)17(2)3/h6-13,16-17H,5,14-15H2,1-4H3/b30-23+
• InChIKey: DCRVCFSHMFKQGR-JJKYIXSRSA-N
• XLogP: 6.04
• TPSA: 69.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[7-ethyl-10-(2-methylbenzoyl)-2,3-dihydropyrano[3,2-c]carbazol-4-ylidene]amino] 2-methylpropanoate?

The IUPAC name of [(E)-[7-ethyl-10-(2-methylbenzoyl)-2,3-dihydropyrano[3,2-c]carbazol-4-ylidene]amino] 2-methylpropanoate (CID 89104999) is [(E)-[7-ethyl-10-(2-methylbenzoyl)-2,3-dihydropyrano[3,2-c]carbazol-4-ylidene]amino] 2-methylpropanoate.

What is the SMILES notation for [(E)-[7-ethyl-10-(2-methylbenzoyl)-2,3-dihydropyrano[3,2-c]carbazol-4-ylidene]amino] 2-methylpropanoate?

The canonical SMILES for [(E)-[7-ethyl-10-(2-methylbenzoyl)-2,3-dihydropyrano[3,2-c]carbazol-4-ylidene]amino] 2-methylpropanoate is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)/C(=N/OC(=O)C(C)C)CCO3.

What is the InChIKey of [(E)-[7-ethyl-10-(2-methylbenzoyl)-2,3-dihydropyrano[3,2-c]carbazol-4-ylidene]amino] 2-methylpropanoate?

The InChIKey is DCRVCFSHMFKQGR-JJKYIXSRSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-5-31-24-12-10-19(27(32)20-9-7-6-8-18(20)4)16-22(24)26-25(31)13-11-21-23(14-15-34-28(21)26)30-35-29(33)17(2)3/h6-13,16-17H,5,14-15H2,1-4H3/b30-23+.

What are the key properties of [(E)-[7-ethyl-10-(2-methylbenzoyl)-2,3-dihydropyrano[3,2-c]carbazol-4-ylidene]amino] 2-methylpropanoate?

[(E)-[7-ethyl-10-(2-methylbenzoyl)-2,3-dihydropyrano[3,2-c]carbazol-4-ylidene]amino] 2-methylpropanoate has a molecular weight of 468.55 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[7-ethyl-10-(2-methylbenzoyl)-2,3-dihydropyrano[3,2-c]carbazol-4-ylidene]amino] 2-methylpropanoate is sourced from PubChem (CID 89104999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).