propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C32H38FN3O5 — CID 44631854

About propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 44631854) has the molecular formula C32H38FN3O5 and a molecular weight of 563.67 g/mol. Its IUPAC name is propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
• PubChem CID: 44631854
• Molecular Formula: C32H38FN3O5
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.28
• IUPAC Name: propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
• SMILES: CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21
• InChI: InChI=1S/C32H38FN3O5/c1-21(2)41-31(38)26-19-36(20-32(3,4)28-25-11-8-23(33)18-27(25)34-29(26)28)30(37)22-6-9-24(10-7-22)40-15-5-12-35-13-16-39-17-14-35/h6-11,18-19,21,34H,5,12-17,20H2,1-4H3
• InChIKey: PIVQVFFIZHFKHL-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 84.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

The IUPAC name of propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 44631854) is propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

What is the SMILES notation for propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

The canonical SMILES for propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21.

What is the InChIKey of propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

The InChIKey is PIVQVFFIZHFKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O5/c1-21(2)41-31(38)26-19-36(20-32(3,4)28-25-11-8-23(33)18-27(25)34-29(26)28)30(37)22-6-9-24(10-7-22)40-15-5-12-35-13-16-39-17-14-35/h6-11,18-19,21,34H,5,12-17,20H2,1-4H3.

What are the key properties of propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 563.67 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 44631854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).