(4aS,9bR)-2,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole

C11H16N2 — CID 22812366

IUPAC(4aS,9bR)-2,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
SMILESC1=CC2N[C@@H]3C=CNC[C@H]3C2CC1
InChIInChI=1S/C11H16N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h2,4-6,8-13H,1,3,7H2/t8?,9-,10?,11+/m0/s1
InChIKeyMRQBCBSBKCLBHL-QONHTCSSSA-N
MW176.26 g/mol
LogP1.03
Rot. Bonds

About (4aS,9bR)-2,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole

(4aS,9bR)-2,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole (PubChem CID 22812366) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is (4aS,9bR)-2,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aS,9bR)-2,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
PubChem CID22812366
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name(4aS,9bR)-2,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
SMILESC1=CC2N[C@@H]3C=CNC[C@H]3C2CC1
InChIInChI=1S/C11H16N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h2,4-6,8-13H,1,3,7H2/t8?,9-,10?,11+/m0/s1
InChIKeyMRQBCBSBKCLBHL-QONHTCSSSA-N
XLogP1.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,9bR)-2,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole with MolForge

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Related Compounds

2,3,3a,4,5,7a-Hexahydroindole
CID 18426479
4b,8a,9,9a-tetrahydro-4aH-carbazole
CID 20247922
(3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium
CID 135038907
3-Methyl-11H-pyrido(4,3-a)carbazolium iodide
CID 149177
4-Methylamino-1,3,3a,4,7,7a-hexahydroisoindole
CID 15283247
4-Amino-1,3,3a,4,7,7a-hexahydro-isoindole
CID 15283249
4-Amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 15283251
(3aS,4R,7aR)-N-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-amine
CID 15283258
7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
CID 15294214
(3aS,4S,7aR)-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
CID 18665325
5,5a,8,9,9a,9b-hexahydro-4aH-pyrido[4,3-b]indole
CID 18788968
N-ethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
CID 18926372

Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-2,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of (4aS,9bR)-2,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole (CID 22812366) is (4aS,9bR)-2,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for (4aS,9bR)-2,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for (4aS,9bR)-2,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole is C1=CC2N[C@@H]3C=CNC[C@H]3C2CC1.
What is the InChIKey of (4aS,9bR)-2,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole?
The InChIKey is MRQBCBSBKCLBHL-QONHTCSSSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h2,4-6,8-13H,1,3,7H2/t8?,9-,10?,11+/m0/s1.
What are the key properties of (4aS,9bR)-2,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole?
(4aS,9bR)-2,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole has a molecular weight of 176.26 g/mol, XLogP of 1.03, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-2,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 22812366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).