ethyl 3-(4-fluorobenzoyl)-8-iodo-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

C23H20FIN2O3 — CID 142834449

About ethyl 3-(4-fluorobenzoyl)-8-iodo-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

ethyl 3-(4-fluorobenzoyl)-8-iodo-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 142834449) has the molecular formula C23H20FIN2O3 and a molecular weight of 518.33 g/mol. Its IUPAC name is ethyl 3-(4-fluorobenzoyl)-8-iodo-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(4-fluorobenzoyl)-8-iodo-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
• PubChem CID: 142834449
• Molecular Formula: C23H20FIN2O3
• Molecular Weight: 518.33 g/mol
• Exact Mass: 518.05
• IUPAC Name: ethyl 3-(4-fluorobenzoyl)-8-iodo-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
• SMILES: CCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)c2c1[nH]c1cc(I)ccc21
• InChI: InChI=1S/C23H20FIN2O3/c1-3-30-23(29)18-12-27(22(28)14-4-6-15(24)7-5-14)11-13(2)20-17-9-8-16(25)10-19(17)26-21(18)20/h4-10,12-13,26H,3,11H2,1-2H3
• InChIKey: NBABCUZSYLPTDP-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 62.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.33
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorobenzoyl)-8-iodo-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?

The IUPAC name of ethyl 3-(4-fluorobenzoyl)-8-iodo-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 142834449) is ethyl 3-(4-fluorobenzoyl)-8-iodo-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

What is the SMILES notation for ethyl 3-(4-fluorobenzoyl)-8-iodo-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?

The canonical SMILES for ethyl 3-(4-fluorobenzoyl)-8-iodo-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)c2c1[nH]c1cc(I)ccc21.

What is the InChIKey of ethyl 3-(4-fluorobenzoyl)-8-iodo-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?

The InChIKey is NBABCUZSYLPTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FIN2O3/c1-3-30-23(29)18-12-27(22(28)14-4-6-15(24)7-5-14)11-13(2)20-17-9-8-16(25)10-19(17)26-21(18)20/h4-10,12-13,26H,3,11H2,1-2H3.

What are the key properties of ethyl 3-(4-fluorobenzoyl)-8-iodo-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?

ethyl 3-(4-fluorobenzoyl)-8-iodo-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 518.33 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(4-fluorobenzoyl)-8-iodo-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 142834449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).