(4aS,9aS)-4b,5,6,8a,9,9a-hexahydro-4aH-pyrido[3,4-b]indole

C11H14N2 — CID 70627341

IUPAC(4aS,9aS)-4b,5,6,8a,9,9a-hexahydro-4aH-pyrido[3,4-b]indole
SMILESC1=CC2N[C@@H]3C=NC=C[C@H]3C2CC1
InChIInChI=1S/C11H14N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h2,4-11,13H,1,3H2/t8?,9-,10?,11+/m0/s1
InChIKeyRRWCMIUSWPMWLN-QONHTCSSSA-N
MW174.25 g/mol
LogP1.51
Rot. Bonds

About (4aS,9aS)-4b,5,6,8a,9,9a-hexahydro-4aH-pyrido[3,4-b]indole

(4aS,9aS)-4b,5,6,8a,9,9a-hexahydro-4aH-pyrido[3,4-b]indole (PubChem CID 70627341) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is (4aS,9aS)-4b,5,6,8a,9,9a-hexahydro-4aH-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(4aS,9aS)-4b,5,6,8a,9,9a-hexahydro-4aH-pyrido[3,4-b]indole
PubChem CID70627341
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name(4aS,9aS)-4b,5,6,8a,9,9a-hexahydro-4aH-pyrido[3,4-b]indole
SMILESC1=CC2N[C@@H]3C=NC=C[C@H]3C2CC1
InChIInChI=1S/C11H14N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h2,4-11,13H,1,3H2/t8?,9-,10?,11+/m0/s1
InChIKeyRRWCMIUSWPMWLN-QONHTCSSSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-4b,5,6,8a,9,9a-hexahydro-4aH-pyrido[3,4-b]indole?
The IUPAC name of (4aS,9aS)-4b,5,6,8a,9,9a-hexahydro-4aH-pyrido[3,4-b]indole (CID 70627341) is (4aS,9aS)-4b,5,6,8a,9,9a-hexahydro-4aH-pyrido[3,4-b]indole.
What is the SMILES notation for (4aS,9aS)-4b,5,6,8a,9,9a-hexahydro-4aH-pyrido[3,4-b]indole?
The canonical SMILES for (4aS,9aS)-4b,5,6,8a,9,9a-hexahydro-4aH-pyrido[3,4-b]indole is C1=CC2N[C@@H]3C=NC=C[C@H]3C2CC1.
What is the InChIKey of (4aS,9aS)-4b,5,6,8a,9,9a-hexahydro-4aH-pyrido[3,4-b]indole?
The InChIKey is RRWCMIUSWPMWLN-QONHTCSSSA-N. The full InChI is InChI=1S/C11H14N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h2,4-11,13H,1,3H2/t8?,9-,10?,11+/m0/s1.
What are the key properties of (4aS,9aS)-4b,5,6,8a,9,9a-hexahydro-4aH-pyrido[3,4-b]indole?
(4aS,9aS)-4b,5,6,8a,9,9a-hexahydro-4aH-pyrido[3,4-b]indole has a molecular weight of 174.25 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-4b,5,6,8a,9,9a-hexahydro-4aH-pyrido[3,4-b]indole is sourced from PubChem (CID 70627341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).