2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone

C21H22N2O3 — CID 141468668

IUPAC2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone
SMILESCOc1ccc(CC(=O)C2NCCc3c2[nH]c2ccccc32)cc1OC
InChIInChI=1S/C21H22N2O3/c1-25-18-8-7-13(12-19(18)26-2)11-17(24)21-20-15(9-10-22-21)14-5-3-4-6-16(14)23-20/h3-8,12,21-23H,9-11H2,1-2H3
InChIKeyYEZKTFTWEJVFQK-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.18
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone

2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone (PubChem CID 141468668) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone
PubChem CID141468668
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone
SMILESCOc1ccc(CC(=O)C2NCCc3c2[nH]c2ccccc32)cc1OC
InChIInChI=1S/C21H22N2O3/c1-25-18-8-7-13(12-19(18)26-2)11-17(24)21-20-15(9-10-22-21)14-5-3-4-6-16(14)23-20/h3-8,12,21-23H,9-11H2,1-2H3
InChIKeyYEZKTFTWEJVFQK-UHFFFAOYSA-N
XLogP3.18
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6919090
(1S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 135054905
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
CID 97496764
(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
CID 697981
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84581794
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6919089
benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride
CID 141158550
ethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate
CID 3847145
(1R)-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 933715
2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)acetamide
CID 86001661
N-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
CID 70041117

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone (CID 141468668) is 2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone is COc1ccc(CC(=O)C2NCCc3c2[nH]c2ccccc32)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone?
The InChIKey is YEZKTFTWEJVFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-25-18-8-7-13(12-19(18)26-2)11-17(24)21-20-15(9-10-22-21)14-5-3-4-6-16(14)23-20/h3-8,12,21-23H,9-11H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone?
2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone has a molecular weight of 350.42 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone is sourced from PubChem (CID 141468668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).