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

C26H18BrClN2O2 — CID 4305429

IUPAC(5-bromo-1-benzofuran-2-yl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1cc2cc(Br)ccc2o1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C26H18BrClN2O2/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
InChIKeyHZSCLSLYKFCGEO-UHFFFAOYSA-N
MW505.80 g/mol
LogP7.12
Rot. Bonds2

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

(5-bromo-1-benzofuran-2-yl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 4305429) has the molecular formula C26H18BrClN2O2 and a molecular weight of 505.80 g/mol. Its IUPAC name is (5-bromo-1-benzofuran-2-yl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(5-bromo-1-benzofuran-2-yl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID4305429
Molecular FormulaC26H18BrClN2O2
Molecular Weight505.80 g/mol
Exact Mass504.02
IUPAC Name(5-bromo-1-benzofuran-2-yl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1cc2cc(Br)ccc2o1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C26H18BrClN2O2/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
InChIKeyHZSCLSLYKFCGEO-UHFFFAOYSA-N
XLogP7.12
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.80
LogP ≤ 57.12
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-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (5-bromo-1-benzofuran-2-yl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 4305429) is (5-bromo-1-benzofuran-2-yl)-[1-(4-chlorophenyl)-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-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (5-bromo-1-benzofuran-2-yl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is O=C(c1cc2cc(Br)ccc2o1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1.
What is the InChIKey of (5-bromo-1-benzofuran-2-yl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is HZSCLSLYKFCGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrClN2O2/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-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(5-bromo-1-benzofuran-2-yl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 505.80 g/mol, XLogP of 7.12, 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-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 4305429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).