4,4a,4b,5,6,8a-hexahydro-1H-pyrido[3,4-b]indole

C11H14N2 — CID 57132388

IUPAC4,4a,4b,5,6,8a-hexahydro-1H-pyrido[3,4-b]indole
SMILESC1=CC2N=C3CN=CCC3C2CC1
InChIInChI=1S/C11H14N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h2,4,6,8-10H,1,3,5,7H2
InChIKeyXYJHIRWAVTZODE-UHFFFAOYSA-N
MW174.25 g/mol
LogP1.87
Rot. Bonds

About 4,4a,4b,5,6,8a-hexahydro-1H-pyrido[3,4-b]indole

4,4a,4b,5,6,8a-hexahydro-1H-pyrido[3,4-b]indole (PubChem CID 57132388) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 4,4a,4b,5,6,8a-hexahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name4,4a,4b,5,6,8a-hexahydro-1H-pyrido[3,4-b]indole
PubChem CID57132388
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name4,4a,4b,5,6,8a-hexahydro-1H-pyrido[3,4-b]indole
SMILESC1=CC2N=C3CN=CCC3C2CC1
InChIInChI=1S/C11H14N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h2,4,6,8-10H,1,3,5,7H2
InChIKeyXYJHIRWAVTZODE-UHFFFAOYSA-N
XLogP1.87
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Azabicyclo[3.2.1]octa-2,6-diene
CID 12471325
3a,4,8,9,9a,9b-hexahydro-3H-pyrrolo[3,2-c]quinoline
CID 91047369
2-Cyclopentyl-2,5-dihydropyridine
CID 53805936
8,9,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole
CID 53954006
2-methyl-3,3a,4,5-tetrahydro-2H-indole
CID 53955660
3,3a,4,7-tetrahydro-2H-indole
CID 54297230
2-Cyclohexyl-2,5-dihydropyridine
CID 54370120
3,9-Diazatricyclo[6.4.1.04,13]trideca-3,6,9,11-tetraene
CID 56993502
4,4a,4b,8a-tetrahydro-1H-pyrido[3,4-b]indole
CID 57046091
3a,6,7,7a-tetrahydro-1H-isoindole
CID 57114703
3,3a,6,7-tetrahydro-2H-indole
CID 57133551
4,16-Diazatetracyclo[7.6.1.02,7.010,15]hexadeca-1(16),3,6,11,13-pentaene
CID 57158404

Frequently Asked Questions

What is the IUPAC name of 4,4a,4b,5,6,8a-hexahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 4,4a,4b,5,6,8a-hexahydro-1H-pyrido[3,4-b]indole (CID 57132388) is 4,4a,4b,5,6,8a-hexahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 4,4a,4b,5,6,8a-hexahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 4,4a,4b,5,6,8a-hexahydro-1H-pyrido[3,4-b]indole is C1=CC2N=C3CN=CCC3C2CC1.
What is the InChIKey of 4,4a,4b,5,6,8a-hexahydro-1H-pyrido[3,4-b]indole?
The InChIKey is XYJHIRWAVTZODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h2,4,6,8-10H,1,3,5,7H2.
What are the key properties of 4,4a,4b,5,6,8a-hexahydro-1H-pyrido[3,4-b]indole?
4,4a,4b,5,6,8a-hexahydro-1H-pyrido[3,4-b]indole has a molecular weight of 174.25 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,4b,5,6,8a-hexahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 57132388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).