1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one

C26H41N3O2 — CID 3814982

About 1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one

1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one (PubChem CID 3814982) has the molecular formula C26H41N3O2 and a molecular weight of 427.63 g/mol. Its IUPAC name is 1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one.

Molecular Properties

• Compound Name: 1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one
• PubChem CID: 3814982
• Molecular Formula: C26H41N3O2
• Molecular Weight: 427.63 g/mol
• Exact Mass: 427.32
• IUPAC Name: 1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one
• SMILES: CCCCCCCCCCCC(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1CNC
• InChI: InChI=1S/C26H41N3O2/c1-4-5-6-7-8-9-10-11-12-13-25(30)29-17-16-21-22-18-20(31-3)14-15-23(22)28-26(21)24(29)19-27-2/h14-15,18,24,27-28H,4-13,16-17,19H2,1-3H3
• InChIKey: IEWXIXGDERBBBW-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.63
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one?

The IUPAC name of 1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one (CID 3814982) is 1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one.

What is the SMILES notation for 1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one?

The canonical SMILES for 1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one is CCCCCCCCCCCC(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1CNC.

What is the InChIKey of 1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one?

The InChIKey is IEWXIXGDERBBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O2/c1-4-5-6-7-8-9-10-11-12-13-25(30)29-17-16-21-22-18-20(31-3)14-15-23(22)28-26(21)24(29)19-27-2/h14-15,18,24,27-28H,4-13,16-17,19H2,1-3H3.

What are the key properties of 1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one?

1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one has a molecular weight of 427.63 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one is sourced from PubChem (CID 3814982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).