1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

C12H14N2 — CID 27557

IUPAC1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESc1ccc2c3c([nH]c2c1)CCNCC3
InChIInChI=1S/C12H14N2/c1-2-4-11-9(3-1)10-5-7-13-8-6-12(10)14-11/h1-4,13-14H,5-8H2
InChIKeyNGUNYFTXLWTSNC-UHFFFAOYSA-N
MW186.26 g/mol
LogP1.86
Rot. Bonds

About 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (PubChem CID 27557) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
PubChem CID27557
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESc1ccc2c3c([nH]c2c1)CCNCC3
InChIInChI=1S/C12H14N2/c1-2-4-11-9(3-1)10-5-7-13-8-6-12(10)14-11/h1-4,13-14H,5-8H2
InChIKeyNGUNYFTXLWTSNC-UHFFFAOYSA-N
XLogP1.86
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The IUPAC name of 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (CID 27557) is 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.
What is the SMILES notation for 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The canonical SMILES for 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is c1ccc2c3c([nH]c2c1)CCNCC3.
What is the InChIKey of 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The InChIKey is NGUNYFTXLWTSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-2-4-11-9(3-1)10-5-7-13-8-6-12(10)14-11/h1-4,13-14H,5-8H2.
What are the key properties of 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
1,2,3,4,5,6-hexahydroazepino[4,5-b]indole has a molecular weight of 186.26 g/mol, XLogP of 1.86, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is sourced from PubChem (CID 27557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).