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

C26H19BrN2O2 — CID 166634244

IUPAC(5-bromo-1-benzofuran-2-yl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1cc2cc(Br)ccc2o1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1
InChIInChI=1S/C26H19BrN2O2/c27-18-10-11-22-17(14-18)15-23(31-22)26(30)29-13-12-20-19-8-4-5-9-21(19)28-24(20)25(29)16-6-2-1-3-7-16/h1-11,14-15,25,28H,12-13H2/t25-/m1/s1
InChIKeyNZXWZTHHLXQUDV-RUZDIDTESA-N
MW471.35 g/mol
LogP6.46
Rot. Bonds2

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

(5-bromo-1-benzofuran-2-yl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 166634244) has the molecular formula C26H19BrN2O2 and a molecular weight of 471.35 g/mol. Its IUPAC name is (5-bromo-1-benzofuran-2-yl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(5-bromo-1-benzofuran-2-yl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID166634244
Molecular FormulaC26H19BrN2O2
Molecular Weight471.35 g/mol
Exact Mass470.06
IUPAC Name(5-bromo-1-benzofuran-2-yl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1cc2cc(Br)ccc2o1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1
InChIInChI=1S/C26H19BrN2O2/c27-18-10-11-22-17(14-18)15-23(31-22)26(30)29-13-12-20-19-8-4-5-9-21(19)28-24(20)25(29)16-6-2-1-3-7-16/h1-11,14-15,25,28H,12-13H2/t25-/m1/s1
InChIKeyNZXWZTHHLXQUDV-RUZDIDTESA-N
XLogP6.46
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.35
LogP ≤ 56.46
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)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (5-bromo-1-benzofuran-2-yl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 166634244) is (5-bromo-1-benzofuran-2-yl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (5-bromo-1-benzofuran-2-yl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (5-bromo-1-benzofuran-2-yl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is O=C(c1cc2cc(Br)ccc2o1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1.
What is the InChIKey of (5-bromo-1-benzofuran-2-yl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is NZXWZTHHLXQUDV-RUZDIDTESA-N. The full InChI is InChI=1S/C26H19BrN2O2/c27-18-10-11-22-17(14-18)15-23(31-22)26(30)29-13-12-20-19-8-4-5-9-21(19)28-24(20)25(29)16-6-2-1-3-7-16/h1-11,14-15,25,28H,12-13H2/t25-/m1/s1.
What are the key properties of (5-bromo-1-benzofuran-2-yl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(5-bromo-1-benzofuran-2-yl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 471.35 g/mol, XLogP of 6.46, 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)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 166634244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).