5,5a,5b,6,7,9a,10,10a-octahydroazepino[3,4-b]indole

C12H16N2 — CID 23072053

IUPAC5,5a,5b,6,7,9a,10,10a-octahydroazepino[3,4-b]indole
SMILESC1=CC2NC3C=NC=CCC3C2CC1
InChIInChI=1S/C12H16N2/c1-2-6-11-9(4-1)10-5-3-7-13-8-12(10)14-11/h2-3,6-12,14H,1,4-5H2
InChIKeyAYALPIUHNPNKAK-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.90
Rot. Bonds

About 5,5a,5b,6,7,9a,10,10a-octahydroazepino[3,4-b]indole

5,5a,5b,6,7,9a,10,10a-octahydroazepino[3,4-b]indole (PubChem CID 23072053) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 5,5a,5b,6,7,9a,10,10a-octahydroazepino[3,4-b]indole.

Molecular Properties

Compound Name5,5a,5b,6,7,9a,10,10a-octahydroazepino[3,4-b]indole
PubChem CID23072053
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name5,5a,5b,6,7,9a,10,10a-octahydroazepino[3,4-b]indole
SMILESC1=CC2NC3C=NC=CCC3C2CC1
InChIInChI=1S/C12H16N2/c1-2-6-11-9(4-1)10-5-3-7-13-8-12(10)14-11/h2-3,6-12,14H,1,4-5H2
InChIKeyAYALPIUHNPNKAK-UHFFFAOYSA-N
XLogP1.90
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5a,5b,6,7,9a,10,10a-octahydroazepino[3,4-b]indole?
The IUPAC name of 5,5a,5b,6,7,9a,10,10a-octahydroazepino[3,4-b]indole (CID 23072053) is 5,5a,5b,6,7,9a,10,10a-octahydroazepino[3,4-b]indole.
What is the SMILES notation for 5,5a,5b,6,7,9a,10,10a-octahydroazepino[3,4-b]indole?
The canonical SMILES for 5,5a,5b,6,7,9a,10,10a-octahydroazepino[3,4-b]indole is C1=CC2NC3C=NC=CCC3C2CC1.
What is the InChIKey of 5,5a,5b,6,7,9a,10,10a-octahydroazepino[3,4-b]indole?
The InChIKey is AYALPIUHNPNKAK-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/h2-3,6-12,14H,1,4-5H2.
What are the key properties of 5,5a,5b,6,7,9a,10,10a-octahydroazepino[3,4-b]indole?
5,5a,5b,6,7,9a,10,10a-octahydroazepino[3,4-b]indole has a molecular weight of 188.27 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5a,5b,6,7,9a,10,10a-octahydroazepino[3,4-b]indole is sourced from PubChem (CID 23072053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).