9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole

C19H20N2 — CID 91115191

IUPAC9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
SMILESCC1NCCc2c1n(Cc1ccccc1)c1ccccc21
InChIInChI=1S/C19H20N2/c1-14-19-17(11-12-20-14)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10,14,20H,11-13H2,1H3
InChIKeyDLMBOVDUUGEPRV-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.90
Rot. Bonds2

About 9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole

9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole (PubChem CID 91115191) has the molecular formula C19H20N2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
PubChem CID91115191
Molecular FormulaC19H20N2
Molecular Weight276.38 g/mol
Exact Mass276.16
IUPAC Name9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
SMILESCC1NCCc2c1n(Cc1ccccc1)c1ccccc21
InChIInChI=1S/C19H20N2/c1-14-19-17(11-12-20-14)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10,14,20H,11-13H2,1H3
InChIKeyDLMBOVDUUGEPRV-UHFFFAOYSA-N
XLogP3.90
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole (CID 91115191) is 9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole is CC1NCCc2c1n(Cc1ccccc1)c1ccccc21.
What is the InChIKey of 9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The InChIKey is DLMBOVDUUGEPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2/c1-14-19-17(11-12-20-14)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10,14,20H,11-13H2,1H3.
What are the key properties of 9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole has a molecular weight of 276.38 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 91115191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).