(4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole

C₁₁H₁₆N₂ — CID 54422277

About (4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole

(4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole (PubChem CID 54422277) has the molecular formula C₁₁H₁₆N₂ and a molecular weight of 176.26 g/mol. Its IUPAC name is (4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: (4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
• PubChem CID: 54422277
• Molecular Formula: C₁₁H₁₆N₂
• Molecular Weight: 176.26 g/mol
• Exact Mass: 176.13
• IUPAC Name: (4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
• SMILES: C1=CC2N[C@@H]3CC=NC[C@H]3C2CC1
• InChI: InChI=1S/C11H16N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h2,4,6,8-11,13H,1,3,5,7H2/t8?,9-,10?,11+/m0/s1
• InChIKey: WBQSWKOBKLDEJY-QONHTCSSSA-N
• XLogP: 1.38
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	176.26
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole?

The IUPAC name of (4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole (CID 54422277) is (4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole.

What is the SMILES notation for (4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole?

The canonical SMILES for (4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole is C1=CC2N[C@@H]3CC=NC[C@H]3C2CC1.

What is the InChIKey of (4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole?

The InChIKey is WBQSWKOBKLDEJY-QONHTCSSSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h2,4,6,8-11,13H,1,3,5,7H2/t8?,9-,10?,11+/m0/s1.

What are the key properties of (4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole?

(4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole has a molecular weight of 176.26 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 54422277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54422277 — identifiers, structure, computed properties (public domain)

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