2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole

C12H15N — CID 57068399

IUPAC2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole
SMILESC1=CC2CCC3=NCCC3C2C=C1
InChIInChI=1S/C12H15N/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h1-4,9-11H,5-8H2
InChIKeyICUJTOBLYVVOKJ-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.60
Rot. Bonds

About 2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole

2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole (PubChem CID 57068399) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole.

Molecular Properties

Compound Name2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole
PubChem CID57068399
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole
SMILESC1=CC2CCC3=NCCC3C2C=C1
InChIInChI=1S/C12H15N/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h1-4,9-11H,5-8H2
InChIKeyICUJTOBLYVVOKJ-UHFFFAOYSA-N
XLogP2.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 123552988
1,2,3,5,6,6a,10a,10b-Octahydrobenzo[f]quinoline
CID 53959657
1,2,3,4,8a,9,9a,10a-Octahydroacridine
CID 54052890
(4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline
CID 54082293
3,3a,4,4a,8a,9-hexahydro-2H-benzo[f]indole
CID 54099942
10-Azatricyclo[7.3.1.02,7]trideca-3,5,9-triene
CID 54134840
2,4,9a,9b-tetrahydro-1H-benzo[e]indole
CID 54265109
16-Azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,7,9(16),11,13-hexaene
CID 54509328
2,2a,8,9-Tetrahydrobenzo[cd]indole
CID 57214759
2,3,3a,7,9,9b-Hexahydrobenzo[de]quinolin-8-imine
CID 57258148
3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline
CID 57290287

Frequently Asked Questions

What is the IUPAC name of 2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole?
The IUPAC name of 2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole (CID 57068399) is 2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole.
What is the SMILES notation for 2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole?
The canonical SMILES for 2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole is C1=CC2CCC3=NCCC3C2C=C1.
What is the InChIKey of 2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole?
The InChIKey is ICUJTOBLYVVOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h1-4,9-11H,5-8H2.
What are the key properties of 2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole?
2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole has a molecular weight of 173.26 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole is sourced from PubChem (CID 57068399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).