2,3,4,4a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole

C11H16N2 — CID 68572676

IUPAC2,3,4,4a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
SMILESC1=CC2=NC3CCNCC3C2CC1
InChIInChI=1S/C11H16N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h2,4,8-9,11-12H,1,3,5-7H2
InChIKeyKJROFTJTEOQHNC-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.39
Rot. Bonds

About 2,3,4,4a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole

2,3,4,4a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole (PubChem CID 68572676) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2,3,4,4a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,3,4,4a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
PubChem CID68572676
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2,3,4,4a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
SMILESC1=CC2=NC3CCNCC3C2CC1
InChIInChI=1S/C11H16N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h2,4,8-9,11-12H,1,3,5-7H2
InChIKeyKJROFTJTEOQHNC-UHFFFAOYSA-N
XLogP1.39
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,3,4,4a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole (CID 68572676) is 2,3,4,4a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,3,4,4a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,3,4,4a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole is C1=CC2=NC3CCNCC3C2CC1.
What is the InChIKey of 2,3,4,4a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole?
The InChIKey is KJROFTJTEOQHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h2,4,8-9,11-12H,1,3,5-7H2.
What are the key properties of 2,3,4,4a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole?
2,3,4,4a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole has a molecular weight of 176.26 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 68572676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).