(5-bromo-1-benzofuran-2-yl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C26H18BrFN2O2 — CID 156869243

IUPAC(5-bromo-1-benzofuran-2-yl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1cc2cc(Br)ccc2o1)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1
InChIInChI=1S/C26H18BrFN2O2/c27-17-7-10-22-16(13-17)14-23(32-22)26(31)30-12-11-20-19-3-1-2-4-21(19)29-24(20)25(30)15-5-8-18(28)9-6-15/h1-10,13-14,25,29H,11-12H2
InChIKeyKGWFMXPNCWNKLT-UHFFFAOYSA-N
MW489.34 g/mol
LogP6.60
Rot. Bonds2

About (5-bromo-1-benzofuran-2-yl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

(5-bromo-1-benzofuran-2-yl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 156869243) has the molecular formula C26H18BrFN2O2 and a molecular weight of 489.34 g/mol. Its IUPAC name is (5-bromo-1-benzofuran-2-yl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(5-bromo-1-benzofuran-2-yl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID156869243
Molecular FormulaC26H18BrFN2O2
Molecular Weight489.34 g/mol
Exact Mass488.05
IUPAC Name(5-bromo-1-benzofuran-2-yl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1cc2cc(Br)ccc2o1)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1
InChIInChI=1S/C26H18BrFN2O2/c27-17-7-10-22-16(13-17)14-23(32-22)26(31)30-12-11-20-19-3-1-2-4-21(19)29-24(20)25(30)15-5-8-18(28)9-6-15/h1-10,13-14,25,29H,11-12H2
InChIKeyKGWFMXPNCWNKLT-UHFFFAOYSA-N
XLogP6.60
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.34
LogP ≤ 56.60
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 (5-bromo-1-benzofuran-2-yl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (5-bromo-1-benzofuran-2-yl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 156869243) is (5-bromo-1-benzofuran-2-yl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (5-bromo-1-benzofuran-2-yl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (5-bromo-1-benzofuran-2-yl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is O=C(c1cc2cc(Br)ccc2o1)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1.
What is the InChIKey of (5-bromo-1-benzofuran-2-yl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is KGWFMXPNCWNKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrFN2O2/c27-17-7-10-22-16(13-17)14-23(32-22)26(31)30-12-11-20-19-3-1-2-4-21(19)29-24(20)25(30)15-5-8-18(28)9-6-15/h1-10,13-14,25,29H,11-12H2.
What are the key properties of (5-bromo-1-benzofuran-2-yl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(5-bromo-1-benzofuran-2-yl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 489.34 g/mol, XLogP of 6.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-benzofuran-2-yl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 156869243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).