1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone

C21H22N2O3 — CID 113090208

IUPAC1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)COc1ccc(C)cc1)C3
InChIInChI=1S/C21H22N2O3/c1-14-3-5-15(6-4-14)26-13-21(24)23-10-9-17-18-11-16(25-2)7-8-19(18)22-20(17)12-23/h3-8,11,22H,9-10,12-13H2,1-2H3
InChIKeyBIXWEUWLUSTESR-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.45
Rot. Bonds4

About 1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone

1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone (PubChem CID 113090208) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone
PubChem CID113090208
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)COc1ccc(C)cc1)C3
InChIInChI=1S/C21H22N2O3/c1-14-3-5-15(6-4-14)26-13-21(24)23-10-9-17-18-11-16(25-2)7-8-19(18)22-20(17)12-23/h3-8,11,22H,9-10,12-13H2,1-2H3
InChIKeyBIXWEUWLUSTESR-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

(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 113090192
7-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one
CID 71753457
(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(2-methylphenyl)methanone
CID 113090173
1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 113090206
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089341
2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one
CID 125433654
(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
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
2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84580494
(3-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688
8-methoxy-N-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 113089350

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone (CID 113090208) is 1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)COc1ccc(C)cc1)C3.
What is the InChIKey of 1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone?
The InChIKey is BIXWEUWLUSTESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14-3-5-15(6-4-14)26-13-21(24)23-10-9-17-18-11-16(25-2)7-8-19(18)22-20(17)12-23/h3-8,11,22H,9-10,12-13H2,1-2H3.
What are the key properties of 1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone?
1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-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-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 113090208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).