2-[2-ethyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-hydroxyacetaldehyde

C16H23N3O2 — CID 177208289

About 2-[2-ethyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-hydroxyacetaldehyde

2-[2-ethyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-hydroxyacetaldehyde (PubChem CID 177208289) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[2-ethyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-hydroxyacetaldehyde.

Molecular Properties

• Compound Name: 2-[2-ethyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-hydroxyacetaldehyde
• PubChem CID: 177208289
• Molecular Formula: C16H23N3O2
• Molecular Weight: 289.38 g/mol
• Exact Mass: 289.18
• IUPAC Name: 2-[2-ethyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-hydroxyacetaldehyde
• SMILES: CCN1CCC2C(C1)c1cccc(NC)c1N2C(O)C=O
• InChI: InChI=1S/C16H23N3O2/c1-3-18-8-7-14-12(9-18)11-5-4-6-13(17-2)16(11)19(14)15(21)10-20/h4-6,10,12,14-15,17,21H,3,7-9H2,1-2H3
• InChIKey: XAMAAZIGZCOPJM-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	289.38
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-hydroxyacetaldehyde?

The IUPAC name of 2-[2-ethyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-hydroxyacetaldehyde (CID 177208289) is 2-[2-ethyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-hydroxyacetaldehyde.

What is the SMILES notation for 2-[2-ethyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-hydroxyacetaldehyde?

The canonical SMILES for 2-[2-ethyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-hydroxyacetaldehyde is CCN1CCC2C(C1)c1cccc(NC)c1N2C(O)C=O.

What is the InChIKey of 2-[2-ethyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-hydroxyacetaldehyde?

The InChIKey is XAMAAZIGZCOPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-18-8-7-14-12(9-18)11-5-4-6-13(17-2)16(11)19(14)15(21)10-20/h4-6,10,12,14-15,17,21H,3,7-9H2,1-2H3.

What are the key properties of 2-[2-ethyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-hydroxyacetaldehyde?

2-[2-ethyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-hydroxyacetaldehyde has a molecular weight of 289.38 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-hydroxyacetaldehyde is sourced from PubChem (CID 177208289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).