5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methyl-1,3-thiazole

C22H20FN3S — CID 45228441

IUPAC5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(CN2CCc3c([nH]c4ccccc34)C2c2ccccc2F)s1
InChIInChI=1S/C22H20FN3S/c1-14-24-12-15(27-14)13-26-11-10-17-16-6-3-5-9-20(16)25-21(17)22(26)18-7-2-4-8-19(18)23/h2-9,12,22,25H,10-11,13H2,1H3
InChIKeyPZDJEEXLVFQWDA-UHFFFAOYSA-N
MW377.49 g/mol
LogP5.22
Rot. Bonds3

About 5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methyl-1,3-thiazole

5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methyl-1,3-thiazole (PubChem CID 45228441) has the molecular formula C22H20FN3S and a molecular weight of 377.49 g/mol. Its IUPAC name is 5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methyl-1,3-thiazole
PubChem CID45228441
Molecular FormulaC22H20FN3S
Molecular Weight377.49 g/mol
Exact Mass377.14
IUPAC Name5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(CN2CCc3c([nH]c4ccccc34)C2c2ccccc2F)s1
InChIInChI=1S/C22H20FN3S/c1-14-24-12-15(27-14)13-26-11-10-17-16-6-3-5-9-20(16)25-21(17)22(26)18-7-2-4-8-19(18)23/h2-9,12,22,25H,10-11,13H2,1H3
InChIKeyPZDJEEXLVFQWDA-UHFFFAOYSA-N
XLogP5.22
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.22
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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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methyl-1,3-thiazole (CID 45228441) is 5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methyl-1,3-thiazole is Cc1ncc(CN2CCc3c([nH]c4ccccc34)C2c2ccccc2F)s1.
What is the InChIKey of 5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methyl-1,3-thiazole?
The InChIKey is PZDJEEXLVFQWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3S/c1-14-24-12-15(27-14)13-26-11-10-17-16-6-3-5-9-20(16)25-21(17)22(26)18-7-2-4-8-19(18)23/h2-9,12,22,25H,10-11,13H2,1H3.
What are the key properties of 5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methyl-1,3-thiazole?
5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methyl-1,3-thiazole has a molecular weight of 377.49 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 45228441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).