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

C12H16N2 — CID 123239540

IUPAC4,5,5a,6,6a,9,10,10a-octahydroazepino[4,3-b]indole
SMILESC1=CC2NC3CCC=NC=C3C2CC1
InChIInChI=1S/C12H16N2/c1-2-5-11-9(4-1)10-8-13-7-3-6-12(10)14-11/h2,5,7-9,11-12,14H,1,3-4,6H2
InChIKeyGUPZLUZNZOMACF-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.04
Rot. Bonds

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

4,5,5a,6,6a,9,10,10a-octahydroazepino[4,3-b]indole (PubChem CID 123239540) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 4,5,5a,6,6a,9,10,10a-octahydroazepino[4,3-b]indole.

Molecular Properties

Compound Name4,5,5a,6,6a,9,10,10a-octahydroazepino[4,3-b]indole
PubChem CID123239540
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name4,5,5a,6,6a,9,10,10a-octahydroazepino[4,3-b]indole
SMILESC1=CC2NC3CCC=NC=C3C2CC1
InChIInChI=1S/C12H16N2/c1-2-5-11-9(4-1)10-8-13-7-3-6-12(10)14-11/h2,5,7-9,11-12,14H,1,3-4,6H2
InChIKeyGUPZLUZNZOMACF-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
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 4,5,5a,6,6a,9,10,10a-octahydroazepino[4,3-b]indole?
The IUPAC name of 4,5,5a,6,6a,9,10,10a-octahydroazepino[4,3-b]indole (CID 123239540) is 4,5,5a,6,6a,9,10,10a-octahydroazepino[4,3-b]indole.
What is the SMILES notation for 4,5,5a,6,6a,9,10,10a-octahydroazepino[4,3-b]indole?
The canonical SMILES for 4,5,5a,6,6a,9,10,10a-octahydroazepino[4,3-b]indole is C1=CC2NC3CCC=NC=C3C2CC1.
What is the InChIKey of 4,5,5a,6,6a,9,10,10a-octahydroazepino[4,3-b]indole?
The InChIKey is GUPZLUZNZOMACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-2-5-11-9(4-1)10-8-13-7-3-6-12(10)14-11/h2,5,7-9,11-12,14H,1,3-4,6H2.
What are the key properties of 4,5,5a,6,6a,9,10,10a-octahydroazepino[4,3-b]indole?
4,5,5a,6,6a,9,10,10a-octahydroazepino[4,3-b]indole has a molecular weight of 188.27 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5a,6,6a,9,10,10a-octahydroazepino[4,3-b]indole is sourced from PubChem (CID 123239540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).