propan-2-yl 3-[4-[3-[2-ethoxyethyl(methyl)amino]propoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C33H43N3O5 — CID 145158523

About propan-2-yl 3-[4-[3-[2-ethoxyethyl(methyl)amino]propoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

propan-2-yl 3-[4-[3-[2-ethoxyethyl(methyl)amino]propoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 145158523) has the molecular formula C33H43N3O5 and a molecular weight of 561.72 g/mol. Its IUPAC name is propan-2-yl 3-[4-[3-[2-ethoxyethyl(methyl)amino]propoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[4-[3-[2-ethoxyethyl(methyl)amino]propoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
• PubChem CID: 145158523
• Molecular Formula: C33H43N3O5
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.32
• IUPAC Name: propan-2-yl 3-[4-[3-[2-ethoxyethyl(methyl)amino]propoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
• SMILES: CCOCCN(C)CCCOc1ccc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ccccc4c3C(C)(C)C2)cc1
• InChI: InChI=1S/C33H43N3O5/c1-7-39-20-18-35(6)17-10-19-40-25-15-13-24(14-16-25)31(37)36-21-27(32(38)41-23(2)3)30-29(33(4,5)22-36)26-11-8-9-12-28(26)34-30/h8-9,11-16,21,23,34H,7,10,17-20,22H2,1-6H3
• InChIKey: LUBGASRSFJSFMP-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 84.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	5.63
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 3-[4-[3-[2-ethoxyethyl(methyl)amino]propoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

The IUPAC name of propan-2-yl 3-[4-[3-[2-ethoxyethyl(methyl)amino]propoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 145158523) is propan-2-yl 3-[4-[3-[2-ethoxyethyl(methyl)amino]propoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

What is the SMILES notation for propan-2-yl 3-[4-[3-[2-ethoxyethyl(methyl)amino]propoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

The canonical SMILES for propan-2-yl 3-[4-[3-[2-ethoxyethyl(methyl)amino]propoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CCOCCN(C)CCCOc1ccc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ccccc4c3C(C)(C)C2)cc1.

What is the InChIKey of propan-2-yl 3-[4-[3-[2-ethoxyethyl(methyl)amino]propoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

The InChIKey is LUBGASRSFJSFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O5/c1-7-39-20-18-35(6)17-10-19-40-25-15-13-24(14-16-25)31(37)36-21-27(32(38)41-23(2)3)30-29(33(4,5)22-36)26-11-8-9-12-28(26)34-30/h8-9,11-16,21,23,34H,7,10,17-20,22H2,1-6H3.

What are the key properties of propan-2-yl 3-[4-[3-[2-ethoxyethyl(methyl)amino]propoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

propan-2-yl 3-[4-[3-[2-ethoxyethyl(methyl)amino]propoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 561.72 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[4-[3-[2-ethoxyethyl(methyl)amino]propoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 145158523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).