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

C12H14N2 — CID 66874250

IUPAC1,2,3,4,5,5a-hexahydroazepino[3,4-b]indole
SMILESc1ccc2c(c1)N=C1CNCCCC12
InChIInChI=1S/C12H14N2/c1-2-6-11-9(4-1)10-5-3-7-13-8-12(10)14-11/h1-2,4,6,10,13H,3,5,7-8H2
InChIKeyYQIWOKLVXSPFIN-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.24
Rot. Bonds

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

1,2,3,4,5,5a-hexahydroazepino[3,4-b]indole (PubChem CID 66874250) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 1,2,3,4,5,5a-hexahydroazepino[3,4-b]indole.

Molecular Properties

Compound Name1,2,3,4,5,5a-hexahydroazepino[3,4-b]indole
PubChem CID66874250
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name1,2,3,4,5,5a-hexahydroazepino[3,4-b]indole
SMILESc1ccc2c(c1)N=C1CNCCCC12
InChIInChI=1S/C12H14N2/c1-2-6-11-9(4-1)10-5-3-7-13-8-12(10)14-11/h1-2,4,6,10,13H,3,5,7-8H2
InChIKeyYQIWOKLVXSPFIN-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,5a-hexahydroazepino[3,4-b]indole?
The IUPAC name of 1,2,3,4,5,5a-hexahydroazepino[3,4-b]indole (CID 66874250) is 1,2,3,4,5,5a-hexahydroazepino[3,4-b]indole.
What is the SMILES notation for 1,2,3,4,5,5a-hexahydroazepino[3,4-b]indole?
The canonical SMILES for 1,2,3,4,5,5a-hexahydroazepino[3,4-b]indole is c1ccc2c(c1)N=C1CNCCCC12.
What is the InChIKey of 1,2,3,4,5,5a-hexahydroazepino[3,4-b]indole?
The InChIKey is YQIWOKLVXSPFIN-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/h1-2,4,6,10,13H,3,5,7-8H2.
What are the key properties of 1,2,3,4,5,5a-hexahydroazepino[3,4-b]indole?
1,2,3,4,5,5a-hexahydroazepino[3,4-b]indole has a molecular weight of 186.26 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,5a-hexahydroazepino[3,4-b]indole is sourced from PubChem (CID 66874250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).