3-ethyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine

C29H32N4 — CID 163022349

About 3-ethyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine

3-ethyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine (PubChem CID 163022349) has the molecular formula C29H32N4 and a molecular weight of 436.60 g/mol. Its IUPAC name is 3-ethyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine.

Molecular Properties

• Compound Name: 3-ethyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine
• PubChem CID: 163022349
• Molecular Formula: C29H32N4
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.26
• IUPAC Name: 3-ethyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine
• SMILES: CCC1CN2CCc3c([nH]c4ccccc34)C2=CC1CC1NCCc2c1[nH]c1ccccc21
• InChI: InChI=1S/C29H32N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,16,18-19,26,30-32H,2,11-15,17H2,1H3
• InChIKey: OPJIBMRKQFVJTD-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 46.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine?

The IUPAC name of 3-ethyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine (CID 163022349) is 3-ethyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine.

What is the SMILES notation for 3-ethyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine?

The canonical SMILES for 3-ethyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine is CCC1CN2CCc3c([nH]c4ccccc34)C2=CC1CC1NCCc2c1[nH]c1ccccc21.

What is the InChIKey of 3-ethyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine?

The InChIKey is OPJIBMRKQFVJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,16,18-19,26,30-32H,2,11-15,17H2,1H3.

What are the key properties of 3-ethyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine?

3-ethyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine has a molecular weight of 436.60 g/mol, XLogP of 5.78, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine is sourced from PubChem (CID 163022349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).