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

C22H21N3S — CID 141492950

IUPAC1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ccccn2)s1
InChIInChI=1S/C22H21N3S/c1-2-15-10-11-19(26-15)22-21-17(16-7-3-4-8-18(16)24-21)12-14-25(22)20-9-5-6-13-23-20/h3-11,13,22,24H,2,12,14H2,1H3
InChIKeyIVIQZURLKLIUOA-UHFFFAOYSA-N
MW359.50 g/mol
LogP5.34
Rot. Bonds3

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

1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 141492950) has the molecular formula C22H21N3S and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID141492950
Molecular FormulaC22H21N3S
Molecular Weight359.50 g/mol
Exact Mass359.15
IUPAC Name1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ccccn2)s1
InChIInChI=1S/C22H21N3S/c1-2-15-10-11-19(26-15)22-21-17(16-7-3-4-8-18(16)24-21)12-14-25(22)20-9-5-6-13-23-20/h3-11,13,22,24H,2,12,14H2,1H3
InChIKeyIVIQZURLKLIUOA-UHFFFAOYSA-N
XLogP5.34
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.50
LogP ≤ 55.34
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-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492989
N-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide
CID 45203532
1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492953
3-(5-butylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492960
1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 91365347
1-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492994
1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492965
1-(2-fluoro-4-methoxyphenyl)-2-(pyridin-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45192368
1-(4-ethoxyphenyl)-2-[(1-ethylimidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45244995
1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
CID 25274918
(1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 97276849
4-[5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazol-2-yl]morpholine
CID 45220468

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 141492950) is 1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ccccn2)s1.
What is the InChIKey of 1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is IVIQZURLKLIUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3S/c1-2-15-10-11-19(26-15)22-21-17(16-7-3-4-8-18(16)24-21)12-14-25(22)20-9-5-6-13-23-20/h3-11,13,22,24H,2,12,14H2,1H3.
What are the key properties of 1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 359.50 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 141492950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).