1,5a,6,6a,9,10,10a,10b-octahydroazepino[4,5-b]indole

C12H16N2 — CID 54533107

IUPAC1,5a,6,6a,9,10,10a,10b-octahydroazepino[4,5-b]indole
SMILESC1=CC2NC3C=CN=CCC3C2CC1
InChIInChI=1S/C12H16N2/c1-2-4-11-9(3-1)10-5-7-13-8-6-12(10)14-11/h2,4,6-12,14H,1,3,5H2
InChIKeyYXXDJQCTTXREFN-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.90
Rot. Bonds

About 1,5a,6,6a,9,10,10a,10b-octahydroazepino[4,5-b]indole

1,5a,6,6a,9,10,10a,10b-octahydroazepino[4,5-b]indole (PubChem CID 54533107) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1,5a,6,6a,9,10,10a,10b-octahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name1,5a,6,6a,9,10,10a,10b-octahydroazepino[4,5-b]indole
PubChem CID54533107
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name1,5a,6,6a,9,10,10a,10b-octahydroazepino[4,5-b]indole
SMILESC1=CC2NC3C=CN=CCC3C2CC1
InChIInChI=1S/C12H16N2/c1-2-4-11-9(3-1)10-5-7-13-8-6-12(10)14-11/h2,4,6-12,14H,1,3,5H2
InChIKeyYXXDJQCTTXREFN-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 1,5a,6,6a,9,10,10a,10b-octahydroazepino[4,5-b]indole?
The IUPAC name of 1,5a,6,6a,9,10,10a,10b-octahydroazepino[4,5-b]indole (CID 54533107) is 1,5a,6,6a,9,10,10a,10b-octahydroazepino[4,5-b]indole.
What is the SMILES notation for 1,5a,6,6a,9,10,10a,10b-octahydroazepino[4,5-b]indole?
The canonical SMILES for 1,5a,6,6a,9,10,10a,10b-octahydroazepino[4,5-b]indole is C1=CC2NC3C=CN=CCC3C2CC1.
What is the InChIKey of 1,5a,6,6a,9,10,10a,10b-octahydroazepino[4,5-b]indole?
The InChIKey is YXXDJQCTTXREFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-2-4-11-9(3-1)10-5-7-13-8-6-12(10)14-11/h2,4,6-12,14H,1,3,5H2.
What are the key properties of 1,5a,6,6a,9,10,10a,10b-octahydroazepino[4,5-b]indole?
1,5a,6,6a,9,10,10a,10b-octahydroazepino[4,5-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 1,5a,6,6a,9,10,10a,10b-octahydroazepino[4,5-b]indole is sourced from PubChem (CID 54533107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).