3-ethyl-2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-3-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine

C29H34N4 — CID 78385380

About 3-ethyl-2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-3-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine

3-ethyl-2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-3-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine (PubChem CID 78385380) has the molecular formula C29H34N4 and a molecular weight of 438.62 g/mol. Its IUPAC name is 3-ethyl-2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-3-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine.

Molecular Properties

• Compound Name: 3-ethyl-2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-3-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
• PubChem CID: 78385380
• Molecular Formula: C29H34N4
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.28
• IUPAC Name: 3-ethyl-2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-3-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
• SMILES: CCC1CN2CCc3c([nH]c4ccccc34)C2CC1CC1Cc2[nH]c3ccccc3c2CN1
• InChI: InChI=1S/C29H34N4/c1-2-18-17-33-12-11-23-21-7-3-6-10-26(21)32-29(23)28(33)14-19(18)13-20-15-27-24(16-30-20)22-8-4-5-9-25(22)31-27/h3-10,18-20,28,30-32H,2,11-17H2,1H3
• InChIKey: CWZPPMODFHPBIF-UHFFFAOYSA-N
• XLogP: 5.70
• 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	438.62
LogP ≤ 5	5.70
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-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-3-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine?

The IUPAC name of 3-ethyl-2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-3-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine (CID 78385380) is 3-ethyl-2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-3-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine.

What is the SMILES notation for 3-ethyl-2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-3-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine?

The canonical SMILES for 3-ethyl-2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-3-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine is CCC1CN2CCc3c([nH]c4ccccc34)C2CC1CC1Cc2[nH]c3ccccc3c2CN1.

What is the InChIKey of 3-ethyl-2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-3-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine?

The InChIKey is CWZPPMODFHPBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4/c1-2-18-17-33-12-11-23-21-7-3-6-10-26(21)32-29(23)28(33)14-19(18)13-20-15-27-24(16-30-20)22-8-4-5-9-25(22)31-27/h3-10,18-20,28,30-32H,2,11-17H2,1H3.

What are the key properties of 3-ethyl-2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-3-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine?

3-ethyl-2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-3-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine has a molecular weight of 438.62 g/mol, XLogP of 5.70, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-3-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine is sourced from PubChem (CID 78385380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).