2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole

C23H23N3O2S — CID 45171284

IUPAC2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole
SMILESCOc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2nccs2)c1OC
InChIInChI=1S/C23H23N3O2S/c1-27-19-9-5-7-17(23(19)28-2)22-21-16(15-6-3-4-8-18(15)25-21)10-12-26(22)14-20-24-11-13-29-20/h3-9,11,13,22,25H,10,12,14H2,1-2H3
InChIKeyYTEBOOZBUDCQQT-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.79
Rot. Bonds5

About 2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole

2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole (PubChem CID 45171284) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole
PubChem CID45171284
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole
SMILESCOc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2nccs2)c1OC
InChIInChI=1S/C23H23N3O2S/c1-27-19-9-5-7-17(23(19)28-2)22-21-16(15-6-3-4-8-18(15)25-21)10-12-26(22)14-20-24-11-13-29-20/h3-9,11,13,22,25H,10,12,14H2,1-2H3
InChIKeyYTEBOOZBUDCQQT-UHFFFAOYSA-N
XLogP4.79
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45238955
(1R)-1-(2-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 42299325
2-[[5-(methoxymethyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45174023
2-[3-[[(1R)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol
CID 25304414
1-(2-fluoro-4-methoxyphenyl)-2-(pyridin-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45192368
2-[[(2R)-2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 124943474
5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methoxyphenol
CID 45215668
1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45211007
(1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 25298584
(1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 25287071
[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 45190684
1-(2-fluoro-4-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45225358

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole (CID 45171284) is 2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole is COc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2nccs2)c1OC.
What is the InChIKey of 2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole?
The InChIKey is YTEBOOZBUDCQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-27-19-9-5-7-17(23(19)28-2)22-21-16(15-6-3-4-8-18(15)25-21)10-12-26(22)14-20-24-11-13-29-20/h3-9,11,13,22,25H,10,12,14H2,1-2H3.
What are the key properties of 2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole?
2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole has a molecular weight of 405.52 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 45171284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).