2-Methyl-1,2,3,4-tetrahydro-beta-carboline

C12H14N2 — CID 121896

IUPAC2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCN1CCC2=C(C1)NC3=CC=CC=C23
InChIInChI=1S/C12H14N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,13H,6-8H2,1H3
InChIKeyJOFKCNJIUXPJAC-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.00
Rot. Bonds

About 2-Methyl-1,2,3,4-tetrahydro-beta-carboline

2-Methyl-1,2,3,4-tetrahydro-beta-carboline (PubChem CID 121896) has the molecular formula C12H14N2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-Methyl-1,2,3,4-tetrahydro-beta-carboline
PubChem CID121896
Molecular FormulaC12H14N2
Molecular Weight186.25 g/mol
Exact Mass186.12
IUPAC Name2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCN1CCC2=C(C1)NC3=CC=CC=C23
InChIInChI=1S/C12H14N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,13H,6-8H2,1H3
InChIKeyJOFKCNJIUXPJAC-UHFFFAOYSA-N
XLogP2.00
TPSA19.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity216

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-Methyl-1,2,3,4-tetrahydro-beta-carboline?
The IUPAC name of 2-Methyl-1,2,3,4-tetrahydro-beta-carboline (CID 121896) is 2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-Methyl-1,2,3,4-tetrahydro-beta-carboline?
The canonical SMILES for 2-Methyl-1,2,3,4-tetrahydro-beta-carboline is CN1CCC2=C(C1)NC3=CC=CC=C23.
What is the InChIKey of 2-Methyl-1,2,3,4-tetrahydro-beta-carboline?
The InChIKey is JOFKCNJIUXPJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,13H,6-8H2,1H3.
What are the key properties of 2-Methyl-1,2,3,4-tetrahydro-beta-carboline?
2-Methyl-1,2,3,4-tetrahydro-beta-carboline has a molecular weight of 186.25 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Methyl-1,2,3,4-tetrahydro-beta-carboline is sourced from PubChem (CID 121896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).