1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H20N4S — CID 141492989

IUPAC1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCc1cc(C2c3[nH]c4ccccc4c3CCN2c2ncccn2)sc1C
InChIInChI=1S/C21H20N4S/c1-13-12-18(26-14(13)2)20-19-16(15-6-3-4-7-17(15)24-19)8-11-25(20)21-22-9-5-10-23-21/h3-7,9-10,12,20,24H,8,11H2,1-2H3
InChIKeyAIYVSJQMXFZYSZ-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.79
Rot. Bonds2

About 1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 141492989) has the molecular formula C21H20N4S and a molecular weight of 360.49 g/mol. Its IUPAC name is 1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID141492989
Molecular FormulaC21H20N4S
Molecular Weight360.49 g/mol
Exact Mass360.14
IUPAC Name1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCc1cc(C2c3[nH]c4ccccc4c3CCN2c2ncccn2)sc1C
InChIInChI=1S/C21H20N4S/c1-13-12-18(26-14(13)2)20-19-16(15-6-3-4-7-17(15)24-19)8-11-25(20)21-22-9-5-10-23-21/h3-7,9-10,12,20,24H,8,11H2,1-2H3
InChIKeyAIYVSJQMXFZYSZ-UHFFFAOYSA-N
XLogP4.79
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492965
1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 91365347
1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492953
1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492950
1-(1,3-benzodioxol-5-yl)-2-[5-(4-methylphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12993019
2-(5-bromopyrimidin-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11259399
2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46854997
1-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492994
2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46855151
(1R)-2-methyl-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 29002297
3-(5-butylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492960
1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
CID 25274918

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 141492989) is 1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is Cc1cc(C2c3[nH]c4ccccc4c3CCN2c2ncccn2)sc1C.
What is the InChIKey of 1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is AIYVSJQMXFZYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4S/c1-13-12-18(26-14(13)2)20-19-16(15-6-3-4-7-17(15)24-19)8-11-25(20)21-22-9-5-10-23-21/h3-7,9-10,12,20,24H,8,11H2,1-2H3.
What are the key properties of 1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 360.49 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 141492989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).