1,5a,6,6a,10a,10b-hexahydroazepino[4,3-b]indole

C12H14N2 — CID 91312063

IUPAC1,5a,6,6a,10a,10b-hexahydroazepino[4,3-b]indole
SMILESC1=CC2NC3C=CC=NCC3C2C=C1
InChIInChI=1S/C12H14N2/c1-2-5-11-9(4-1)10-8-13-7-3-6-12(10)14-11/h1-7,9-12,14H,8H2
InChIKeyFKFJAGGOARHTJK-UHFFFAOYSA-N
MW186.26 g/mol
LogP1.33
Rot. Bonds

About 1,5a,6,6a,10a,10b-hexahydroazepino[4,3-b]indole

1,5a,6,6a,10a,10b-hexahydroazepino[4,3-b]indole (PubChem CID 91312063) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 1,5a,6,6a,10a,10b-hexahydroazepino[4,3-b]indole.

Molecular Properties

Compound Name1,5a,6,6a,10a,10b-hexahydroazepino[4,3-b]indole
PubChem CID91312063
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name1,5a,6,6a,10a,10b-hexahydroazepino[4,3-b]indole
SMILESC1=CC2NC3C=CC=NCC3C2C=C1
InChIInChI=1S/C12H14N2/c1-2-5-11-9(4-1)10-8-13-7-3-6-12(10)14-11/h1-7,9-12,14H,8H2
InChIKeyFKFJAGGOARHTJK-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

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Related Compounds

1,3a,4,4a,8a,8b-Hexahydropyrrolo[2,3-b]indole
CID 91219672
4,4a,4b,8a,9,9a-hexahydro-1H-pyrido[3,4-b]indole
CID 20431557
5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole
CID 22340385
5,5a,5b,6,7,9a,10,10a-Octahydroazepino[3,4-b]indole
CID 23072053
4,4a,5,5a,9a,9b-hexahydro-1H-pyrido[4,3-b]indole
CID 54388499
(4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
CID 54422277
4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
CID 54422278
1,5a,6,6a,9,10,10a,10b-Octahydroazepino[4,5-b]indole
CID 54533107
1,5a,6,6a,10a,10b-Hexahydroazepino[4,5-b]indole
CID 66641491
5,9,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole
CID 67322252
4,8,14-Triazatricyclo[8.4.0.02,6]tetradeca-11,13-diene
CID 67470355
3,11-Diazatricyclo[6.4.1.04,13]trideca-4,6,8,10-tetraene
CID 67727301

Frequently Asked Questions

What is the IUPAC name of 1,5a,6,6a,10a,10b-hexahydroazepino[4,3-b]indole?
The IUPAC name of 1,5a,6,6a,10a,10b-hexahydroazepino[4,3-b]indole (CID 91312063) is 1,5a,6,6a,10a,10b-hexahydroazepino[4,3-b]indole.
What is the SMILES notation for 1,5a,6,6a,10a,10b-hexahydroazepino[4,3-b]indole?
The canonical SMILES for 1,5a,6,6a,10a,10b-hexahydroazepino[4,3-b]indole is C1=CC2NC3C=CC=NCC3C2C=C1.
What is the InChIKey of 1,5a,6,6a,10a,10b-hexahydroazepino[4,3-b]indole?
The InChIKey is FKFJAGGOARHTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-2-5-11-9(4-1)10-8-13-7-3-6-12(10)14-11/h1-7,9-12,14H,8H2.
What are the key properties of 1,5a,6,6a,10a,10b-hexahydroazepino[4,3-b]indole?
1,5a,6,6a,10a,10b-hexahydroazepino[4,3-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 1,5a,6,6a,10a,10b-hexahydroazepino[4,3-b]indole is sourced from PubChem (CID 91312063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).