1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

C21H22N2O3 — CID 2244550

IUPAC1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESCOc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3CCN2C(C)=O)c1
InChIInChI=1S/C21H22N2O3/c1-13(24)23-11-10-16-15-6-4-5-7-18(15)22-20(16)21(23)17-12-14(25-2)8-9-19(17)26-3/h4-9,12,21-22H,10-11H2,1-3H3/t21-/m1/s1
InChIKeyNEYKVGSIMLMGPR-OAQYLSRUSA-N
MW350.42 g/mol
LogP3.68
Rot. Bonds3

About 1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (PubChem CID 2244550) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
PubChem CID2244550
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESCOc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3CCN2C(C)=O)c1
InChIInChI=1S/C21H22N2O3/c1-13(24)23-11-10-16-15-6-4-5-7-18(15)22-20(16)21(23)17-12-14(25-2)8-9-19(17)26-3/h4-9,12,21-22H,10-11H2,1-3H3/t21-/m1/s1
InChIKeyNEYKVGSIMLMGPR-OAQYLSRUSA-N
XLogP3.68
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

[3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 44758871
[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 44758795
2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 44761897
(3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92820069
N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759017
1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
CID 45239798
1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one
CID 46102993
1-[1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 541056
[(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4,5-trichlorothiophen-2-yl)methanone
CID 98399485
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 45232480
1-[(1S)-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-yn-1-one
CID 42121851

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The IUPAC name of 1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (CID 2244550) is 1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.
What is the SMILES notation for 1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The canonical SMILES for 1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3CCN2C(C)=O)c1.
What is the InChIKey of 1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The InChIKey is NEYKVGSIMLMGPR-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13(24)23-11-10-16-15-6-4-5-7-18(15)22-20(16)21(23)17-12-14(25-2)8-9-19(17)26-3/h4-9,12,21-22H,10-11H2,1-3H3/t21-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone has a molecular weight of 350.42 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is sourced from PubChem (CID 2244550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).