1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenoxy)ethanone

C21H22N2O3 — CID 110667941

IUPAC1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenoxy)ethanone
SMILESCOc1cccc2c3c([nH]c12)CCN(C(=O)COc1cccc(C)c1)C3
InChIInChI=1S/C21H22N2O3/c1-14-5-3-6-15(11-14)26-13-20(24)23-10-9-18-17(12-23)16-7-4-8-19(25-2)21(16)22-18/h3-8,11,22H,9-10,12-13H2,1-2H3
InChIKeyUCUDJOLGYBKPNS-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.45
Rot. Bonds4

About 1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenoxy)ethanone

1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenoxy)ethanone (PubChem CID 110667941) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenoxy)ethanone
PubChem CID110667941
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenoxy)ethanone
SMILESCOc1cccc2c3c([nH]c12)CCN(C(=O)COc1cccc(C)c1)C3
InChIInChI=1S/C21H22N2O3/c1-14-5-3-6-15(11-14)26-13-20(24)23-10-9-18-17(12-23)16-7-4-8-19(25-2)21(16)22-18/h3-8,11,22H,9-10,12-13H2,1-2H3
InChIKeyUCUDJOLGYBKPNS-UHFFFAOYSA-N
XLogP3.45
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3,3-dimethylbutan-1-one
CID 110667927
2-ethyl-1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one
CID 110667883
cyclopropyl-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 110667876
N-cyclopentyl-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 110667981
(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-pyridin-2-ylmethanone
CID 110667856
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone
CID 110726113
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089341
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone
CID 127252975
2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 41293810
2-(4-methoxyphenyl)-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 48867699

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenoxy)ethanone?
The IUPAC name of 1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenoxy)ethanone (CID 110667941) is 1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenoxy)ethanone.
What is the SMILES notation for 1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenoxy)ethanone?
The canonical SMILES for 1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenoxy)ethanone is COc1cccc2c3c([nH]c12)CCN(C(=O)COc1cccc(C)c1)C3.
What is the InChIKey of 1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenoxy)ethanone?
The InChIKey is UCUDJOLGYBKPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14-5-3-6-15(11-14)26-13-20(24)23-10-9-18-17(12-23)16-7-4-8-19(25-2)21(16)22-18/h3-8,11,22H,9-10,12-13H2,1-2H3.
What are the key properties of 1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenoxy)ethanone?
1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenoxy)ethanone has a molecular weight of 350.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenoxy)ethanone is sourced from PubChem (CID 110667941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).