1-[2-[4-(dimethylaminooxy)phenyl]ethyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

C30H30N4O2 — CID 168876269

About 1-[2-[4-(dimethylaminooxy)phenyl]ethyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

1-[2-[4-(dimethylaminooxy)phenyl]ethyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 168876269) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-[2-[4-(dimethylaminooxy)phenyl]ethyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-(dimethylaminooxy)phenyl]ethyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• PubChem CID: 168876269
• Molecular Formula: C30H30N4O2
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.24
• IUPAC Name: 1-[2-[4-(dimethylaminooxy)phenyl]ethyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• SMILES: Cc1cccc(C)c1NC(=O)c1cc2c([nH]c3ccccc32)c(CCc2ccc(ON(C)C)cc2)n1
• InChI: InChI=1S/C30H30N4O2/c1-19-8-7-9-20(2)28(19)33-30(35)27-18-24-23-10-5-6-11-25(23)32-29(24)26(31-27)17-14-21-12-15-22(16-13-21)36-34(3)4/h5-13,15-16,18,32H,14,17H2,1-4H3,(H,33,35)
• InChIKey: BQWQQHHVJGIWAL-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylaminooxy)phenyl]ethyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide?

The IUPAC name of 1-[2-[4-(dimethylaminooxy)phenyl]ethyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide (CID 168876269) is 1-[2-[4-(dimethylaminooxy)phenyl]ethyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide.

What is the SMILES notation for 1-[2-[4-(dimethylaminooxy)phenyl]ethyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide?

The canonical SMILES for 1-[2-[4-(dimethylaminooxy)phenyl]ethyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide is Cc1cccc(C)c1NC(=O)c1cc2c([nH]c3ccccc32)c(CCc2ccc(ON(C)C)cc2)n1.

What is the InChIKey of 1-[2-[4-(dimethylaminooxy)phenyl]ethyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide?

The InChIKey is BQWQQHHVJGIWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-19-8-7-9-20(2)28(19)33-30(35)27-18-24-23-10-5-6-11-25(23)32-29(24)26(31-27)17-14-21-12-15-22(16-13-21)36-34(3)4/h5-13,15-16,18,32H,14,17H2,1-4H3,(H,33,35).

What are the key properties of 1-[2-[4-(dimethylaminooxy)phenyl]ethyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide?

1-[2-[4-(dimethylaminooxy)phenyl]ethyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(dimethylaminooxy)phenyl]ethyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 168876269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).