4a,5,5a,8,9,9a-hexahydro-4H-pyrido[4,3-b]indole

C11H14N2 — CID 54273386

IUPAC4a,5,5a,8,9,9a-hexahydro-4H-pyrido[4,3-b]indole
SMILESC1=CC2NC3CC=NC=C3C2CC1
InChIInChI=1S/C11H14N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h2,4,6-8,10-11,13H,1,3,5H2
InChIKeyRLSXYRXEDCOKAV-UHFFFAOYSA-N
MW174.25 g/mol
LogP1.65
Rot. Bonds

About 4a,5,5a,8,9,9a-hexahydro-4H-pyrido[4,3-b]indole

4a,5,5a,8,9,9a-hexahydro-4H-pyrido[4,3-b]indole (PubChem CID 54273386) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 4a,5,5a,8,9,9a-hexahydro-4H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name4a,5,5a,8,9,9a-hexahydro-4H-pyrido[4,3-b]indole
PubChem CID54273386
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name4a,5,5a,8,9,9a-hexahydro-4H-pyrido[4,3-b]indole
SMILESC1=CC2NC3CC=NC=C3C2CC1
InChIInChI=1S/C11H14N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h2,4,6-8,10-11,13H,1,3,5H2
InChIKeyRLSXYRXEDCOKAV-UHFFFAOYSA-N
XLogP1.65
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7,8,9,9a,10,10a-Hexahydropyrazino[1,2-a]indole
CID 18520363
5,5a,8,9,9a,9b-hexahydro-4aH-pyrido[4,3-b]indole
CID 18788968
4b,5,9,9a-tetrahydro-4aH-pyrido[3,4-b]indole
CID 19434437
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
3a,5,6,7,8,8a,9,9a-octahydro-3H-pyrrolo[2,3-g]isoquinoline
CID 56634276
1,5a,6,6a,10a,10b-Hexahydroazepino[4,5-b]indole
CID 66641491

Frequently Asked Questions

What is the IUPAC name of 4a,5,5a,8,9,9a-hexahydro-4H-pyrido[4,3-b]indole?
The IUPAC name of 4a,5,5a,8,9,9a-hexahydro-4H-pyrido[4,3-b]indole (CID 54273386) is 4a,5,5a,8,9,9a-hexahydro-4H-pyrido[4,3-b]indole.
What is the SMILES notation for 4a,5,5a,8,9,9a-hexahydro-4H-pyrido[4,3-b]indole?
The canonical SMILES for 4a,5,5a,8,9,9a-hexahydro-4H-pyrido[4,3-b]indole is C1=CC2NC3CC=NC=C3C2CC1.
What is the InChIKey of 4a,5,5a,8,9,9a-hexahydro-4H-pyrido[4,3-b]indole?
The InChIKey is RLSXYRXEDCOKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h2,4,6-8,10-11,13H,1,3,5H2.
What are the key properties of 4a,5,5a,8,9,9a-hexahydro-4H-pyrido[4,3-b]indole?
4a,5,5a,8,9,9a-hexahydro-4H-pyrido[4,3-b]indole has a molecular weight of 174.25 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,5a,8,9,9a-hexahydro-4H-pyrido[4,3-b]indole is sourced from PubChem (CID 54273386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).