1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone

C21H22N2O2 — CID 113089341

IUPAC1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)Cc1cccc(C)c1)CC3
InChIInChI=1S/C21H22N2O2/c1-14-4-3-5-15(10-14)11-21(24)23-9-8-20-18(13-23)17-12-16(25-2)6-7-19(17)22-20/h3-7,10,12,22H,8-9,11,13H2,1-2H3
InChIKeyRMFXILDAJCPCEG-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.61
Rot. Bonds3

About 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone

1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone (PubChem CID 113089341) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
PubChem CID113089341
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)Cc1cccc(C)c1)CC3
InChIInChI=1S/C21H22N2O2/c1-14-4-3-5-15(10-14)11-21(24)23-9-8-20-18(13-23)17-12-16(25-2)6-7-19(17)22-20/h3-7,10,12,22H,8-9,11,13H2,1-2H3
InChIKeyRMFXILDAJCPCEG-UHFFFAOYSA-N
XLogP3.61
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089232
2-(2-bromophenyl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089347
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
CID 42506667
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 131907921
2-(3,4-dimethoxyphenyl)-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 42582210
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
8-methoxy-N-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 113089350
methyl 2-[2-(3,4-dimethoxyphenyl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757407
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 46969443
3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 46969560
N-(2-methoxyphenyl)-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 45490738
(3S)-3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one
CID 25311347

Frequently Asked Questions

What is the IUPAC name of 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone (CID 113089341) is 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone is COc1ccc2[nH]c3c(c2c1)CN(C(=O)Cc1cccc(C)c1)CC3.
What is the InChIKey of 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone?
The InChIKey is RMFXILDAJCPCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-14-4-3-5-15(10-14)11-21(24)23-9-8-20-18(13-23)17-12-16(25-2)6-7-19(17)22-20/h3-7,10,12,22H,8-9,11,13H2,1-2H3.
What are the key properties of 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone?
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone has a molecular weight of 334.42 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 113089341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).