(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone

C22H19FN4OS — CID 30858199

IUPAC(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
SMILESCSc1ncc(C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)n1-c1ccccc1
InChIInChI=1S/C22H19FN4OS/c1-29-22-24-12-20(27(22)15-5-3-2-4-6-15)21(28)26-10-9-19-17(13-26)16-11-14(23)7-8-18(16)25-19/h2-8,11-12,25H,9-10,13H2,1H3
InChIKeyHETVGTDDMVSBTR-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.41
Rot. Bonds3

About (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone

(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone (PubChem CID 30858199) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone.

Molecular Properties

Compound Name(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
PubChem CID30858199
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
SMILESCSc1ncc(C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)n1-c1ccccc1
InChIInChI=1S/C22H19FN4OS/c1-29-22-24-12-20(27(22)15-5-3-2-4-6-15)21(28)26-10-9-19-17(13-26)16-11-14(23)7-8-18(16)25-19/h2-8,11-12,25H,9-10,13H2,1H3
InChIKeyHETVGTDDMVSBTR-UHFFFAOYSA-N
XLogP4.41
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone?
The IUPAC name of (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone (CID 30858199) is (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone.
What is the SMILES notation for (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone?
The canonical SMILES for (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone is CSc1ncc(C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)n1-c1ccccc1.
What is the InChIKey of (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone?
The InChIKey is HETVGTDDMVSBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c1-29-22-24-12-20(27(22)15-5-3-2-4-6-15)21(28)26-10-9-19-17(13-26)16-11-14(23)7-8-18(16)25-19/h2-8,11-12,25H,9-10,13H2,1H3.
What are the key properties of (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone?
(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone has a molecular weight of 406.49 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone is sourced from PubChem (CID 30858199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).