1,2,3,5a,5b,9a-hexahydroazepino[3,4-b]indole

C12H14N2 — CID 91257589

IUPAC1,2,3,5a,5b,9a-hexahydroazepino[3,4-b]indole
SMILESC1=CC2N=C3CNCC=CC3C2C=C1
InChIInChI=1S/C12H14N2/c1-2-6-11-9(4-1)10-5-3-7-13-8-12(10)14-11/h1-6,9-11,13H,7-8H2
InChIKeyHDBTXOOGENMIRI-UHFFFAOYSA-N
MW186.26 g/mol
LogP1.33
Rot. Bonds

About 1,2,3,5a,5b,9a-hexahydroazepino[3,4-b]indole

1,2,3,5a,5b,9a-hexahydroazepino[3,4-b]indole (PubChem CID 91257589) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 1,2,3,5a,5b,9a-hexahydroazepino[3,4-b]indole.

Molecular Properties

Compound Name1,2,3,5a,5b,9a-hexahydroazepino[3,4-b]indole
PubChem CID91257589
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name1,2,3,5a,5b,9a-hexahydroazepino[3,4-b]indole
SMILESC1=CC2N=C3CNCC=CC3C2C=C1
InChIInChI=1S/C12H14N2/c1-2-6-11-9(4-1)10-5-3-7-13-8-12(10)14-11/h1-6,9-11,13H,7-8H2
InChIKeyHDBTXOOGENMIRI-UHFFFAOYSA-N
XLogP1.33
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hexahydroazepino[4,3-b]indole
CID 66873478
8-fluoro-2,3,4,5a,9a,9b-hexahydro-1H-pyrido[4,3-b]indole
CID 90852966
4,4a,4b,8a,9,9a-hexahydro-1H-pyrido[3,4-b]indole
CID 20431557
4,4a,5,5a,9a,9b-hexahydro-1H-pyrido[4,3-b]indole
CID 54388499
3,4a,4b,8a,9,9a-Hexahydrocarbazol-4-imine
CID 57108702
1,2,3,4,5,5a-Hexahydroazepino[4,5-b]indole
CID 66641490
1,5a,6,6a,10a,10b-Hexahydroazepino[4,5-b]indole
CID 66641491
2,3,4,4a,4b,5-hexahydro-1H-pyrido[3,4-b]indole
CID 90212284
2-pyrrolidin-2-yl-3a,7a-dihydro-3H-indole
CID 90710165
N'-(3a,7a-dihydro-3H-indol-3-ylmethyl)ethane-1,2-diamine
CID 90712845
3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine
CID 90746808
2-methyl-3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole
CID 90849792

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5a,5b,9a-hexahydroazepino[3,4-b]indole?
The IUPAC name of 1,2,3,5a,5b,9a-hexahydroazepino[3,4-b]indole (CID 91257589) is 1,2,3,5a,5b,9a-hexahydroazepino[3,4-b]indole.
What is the SMILES notation for 1,2,3,5a,5b,9a-hexahydroazepino[3,4-b]indole?
The canonical SMILES for 1,2,3,5a,5b,9a-hexahydroazepino[3,4-b]indole is C1=CC2N=C3CNCC=CC3C2C=C1.
What is the InChIKey of 1,2,3,5a,5b,9a-hexahydroazepino[3,4-b]indole?
The InChIKey is HDBTXOOGENMIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-2-6-11-9(4-1)10-5-3-7-13-8-12(10)14-11/h1-6,9-11,13H,7-8H2.
What are the key properties of 1,2,3,5a,5b,9a-hexahydroazepino[3,4-b]indole?
1,2,3,5a,5b,9a-hexahydroazepino[3,4-b]indole has a molecular weight of 186.26 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5a,5b,9a-hexahydroazepino[3,4-b]indole is sourced from PubChem (CID 91257589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).