4,4a,5,5a,6,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole

C11H16N2 — CID 91602910

IUPAC4,4a,5,5a,6,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
SMILESC1=CCC2C(C1)NC1CC=NCC12
InChIInChI=1S/C11H16N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-2,6,8-11,13H,3-5,7H2
InChIKeyITJGLWAANANKGE-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.38
Rot. Bonds

About 4,4a,5,5a,6,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole

4,4a,5,5a,6,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole (PubChem CID 91602910) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 4,4a,5,5a,6,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name4,4a,5,5a,6,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
PubChem CID91602910
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name4,4a,5,5a,6,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
SMILESC1=CCC2C(C1)NC1CC=NCC12
InChIInChI=1S/C11H16N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-2,6,8-11,13H,3-5,7H2
InChIKeyITJGLWAANANKGE-UHFFFAOYSA-N
XLogP1.38
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,6-Dihydronicotine
CID 90658036
1,3a,4,4a,7,8,8a,8b-Octahydropyrrolo[2,3-b]indole
CID 53939457
2-ethyl-5-fluoro-3-[(2R)-pyrrolidin-2-yl]-2,3-dihydropyridine
CID 88982622
5,5a,8,9,9a,9b-hexahydro-4aH-pyrido[4,3-b]indole
CID 18788968
4b,5,9,9a-tetrahydro-4aH-pyrido[3,4-b]indole
CID 19434437
4,4a,4b,8a,9,9a-hexahydro-1H-pyrido[3,4-b]indole
CID 20431557
5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole
CID 22340385
5,5a,5b,6,7,9a,10,10a-Octahydroazepino[3,4-b]indole
CID 23072053
4a,5,5a,8,9,9a-hexahydro-4H-pyrido[4,3-b]indole
CID 54273386
4,4a,5,5a,9a,9b-hexahydro-1H-pyrido[4,3-b]indole
CID 54388499
(4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
CID 54422277
4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
CID 54422278

Frequently Asked Questions

What is the IUPAC name of 4,4a,5,5a,6,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 4,4a,5,5a,6,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole (CID 91602910) is 4,4a,5,5a,6,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 4,4a,5,5a,6,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 4,4a,5,5a,6,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole is C1=CCC2C(C1)NC1CC=NCC12.
What is the InChIKey of 4,4a,5,5a,6,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole?
The InChIKey is ITJGLWAANANKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-2,6,8-11,13H,3-5,7H2.
What are the key properties of 4,4a,5,5a,6,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole?
4,4a,5,5a,6,9,9a,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 4,4a,5,5a,6,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 91602910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).