1,4,5,5a,5b,6,7,9a-octahydroazepino[3,4-b]indole

C12H16N2 — CID 91334170

IUPAC1,4,5,5a,5b,6,7,9a-octahydroazepino[3,4-b]indole
SMILESC1=CC2N=C3CN=CCCC3C2CC1
InChIInChI=1S/C12H16N2/c1-2-6-11-9(4-1)10-5-3-7-13-8-12(10)14-11/h2,6-7,9-11H,1,3-5,8H2
InChIKeyLZMZERPSJLMGJH-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.26
Rot. Bonds

About 1,4,5,5a,5b,6,7,9a-octahydroazepino[3,4-b]indole

1,4,5,5a,5b,6,7,9a-octahydroazepino[3,4-b]indole (PubChem CID 91334170) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1,4,5,5a,5b,6,7,9a-octahydroazepino[3,4-b]indole.

Molecular Properties

Compound Name1,4,5,5a,5b,6,7,9a-octahydroazepino[3,4-b]indole
PubChem CID91334170
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name1,4,5,5a,5b,6,7,9a-octahydroazepino[3,4-b]indole
SMILESC1=CC2N=C3CN=CCCC3C2CC1
InChIInChI=1S/C12H16N2/c1-2-6-11-9(4-1)10-5-3-7-13-8-12(10)14-11/h2,6-7,9-11H,1,3-5,8H2
InChIKeyLZMZERPSJLMGJH-UHFFFAOYSA-N
XLogP2.26
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.26
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

3a,4,8,9,9a,9b-hexahydro-3H-pyrrolo[3,2-c]quinoline
CID 91047369
8,9,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole
CID 53954006
2-Cycloheptyl-2,5-dihydropyridine
CID 54266406
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
4,4a,4b,5,6,8a-hexahydro-1H-pyrido[3,4-b]indole
CID 57132388
4,16-Diazatetracyclo[7.6.1.02,7.010,15]hexadeca-1(16),3,6,11,13-pentaene
CID 57158404
3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline
CID 57290287
2-methyl-3-propyl-3a,7a-dihydro-3H-indole
CID 59106252
8-[(2R)-butan-2-yl]-3,4,4a,7,8,8a-hexahydroquinoline
CID 68340966
3,4,4a,5,8,9a-Hexahydrocyclohepta[b]pyridin-9-imine
CID 90935757
3a,4,5,7a-tetrahydro-3H-indole
CID 90988248

Frequently Asked Questions

What is the IUPAC name of 1,4,5,5a,5b,6,7,9a-octahydroazepino[3,4-b]indole?
The IUPAC name of 1,4,5,5a,5b,6,7,9a-octahydroazepino[3,4-b]indole (CID 91334170) is 1,4,5,5a,5b,6,7,9a-octahydroazepino[3,4-b]indole.
What is the SMILES notation for 1,4,5,5a,5b,6,7,9a-octahydroazepino[3,4-b]indole?
The canonical SMILES for 1,4,5,5a,5b,6,7,9a-octahydroazepino[3,4-b]indole is C1=CC2N=C3CN=CCCC3C2CC1.
What is the InChIKey of 1,4,5,5a,5b,6,7,9a-octahydroazepino[3,4-b]indole?
The InChIKey is LZMZERPSJLMGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-2-6-11-9(4-1)10-5-3-7-13-8-12(10)14-11/h2,6-7,9-11H,1,3-5,8H2.
What are the key properties of 1,4,5,5a,5b,6,7,9a-octahydroazepino[3,4-b]indole?
1,4,5,5a,5b,6,7,9a-octahydroazepino[3,4-b]indole has a molecular weight of 188.27 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,5a,5b,6,7,9a-octahydroazepino[3,4-b]indole is sourced from PubChem (CID 91334170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).