[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone

C23H18FN3O — CID 50805980

IUPAC[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1
InChIInChI=1S/C23H18FN3O/c24-17-9-7-15(8-10-17)22-21-19(18-5-1-2-6-20(18)26-21)11-13-27(22)23(28)16-4-3-12-25-14-16/h1-10,12,14,22,26H,11,13H2
InChIKeyLCQWCGKIMFIVLO-UHFFFAOYSA-N
MW371.42 g/mol
LogP4.49
Rot. Bonds2

About [1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone

[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone (PubChem CID 50805980) has the molecular formula C23H18FN3O and a molecular weight of 371.42 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone
PubChem CID50805980
Molecular FormulaC23H18FN3O
Molecular Weight371.42 g/mol
Exact Mass371.14
IUPAC Name[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1
InChIInChI=1S/C23H18FN3O/c24-17-9-7-15(8-10-17)22-21-19(18-5-1-2-6-20(18)26-21)11-13-27(22)23(28)16-4-3-12-25-14-16/h1-10,12,14,22,26H,11,13H2
InChIKeyLCQWCGKIMFIVLO-UHFFFAOYSA-N
XLogP4.49
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone (CID 50805980) is [1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone?
The InChIKey is LCQWCGKIMFIVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O/c24-17-9-7-15(8-10-17)22-21-19(18-5-1-2-6-20(18)26-21)11-13-27(22)23(28)16-4-3-12-25-14-16/h1-10,12,14,22,26H,11,13H2.
What are the key properties of [1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone?
[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone has a molecular weight of 371.42 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 50805980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).