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

C20H15BrN2O2 — CID 1270253

IUPAC(5-bromo-1-benzofuran-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
SMILESO=C(c1cc2cc(Br)ccc2o1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C20H15BrN2O2/c21-13-5-6-18-12(9-13)10-19(25-18)20(24)23-8-7-15-14-3-1-2-4-16(14)22-17(15)11-23/h1-6,9-10,22H,7-8,11H2
InChIKeyIWFLOYYMFWLCPM-UHFFFAOYSA-N
MW395.26 g/mol
LogP4.88
Rot. Bonds1

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

(5-bromo-1-benzofuran-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (PubChem CID 1270253) has the molecular formula C20H15BrN2O2 and a molecular weight of 395.26 g/mol. Its IUPAC name is (5-bromo-1-benzofuran-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(5-bromo-1-benzofuran-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
PubChem CID1270253
Molecular FormulaC20H15BrN2O2
Molecular Weight395.26 g/mol
Exact Mass394.03
IUPAC Name(5-bromo-1-benzofuran-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
SMILESO=C(c1cc2cc(Br)ccc2o1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C20H15BrN2O2/c21-13-5-6-18-12(9-13)10-19(25-18)20(24)23-8-7-15-14-3-1-2-4-16(14)22-17(15)11-23/h1-6,9-10,22H,7-8,11H2
InChIKeyIWFLOYYMFWLCPM-UHFFFAOYSA-N
XLogP4.88
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 54.88
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)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The IUPAC name of (5-bromo-1-benzofuran-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (CID 1270253) is (5-bromo-1-benzofuran-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.
What is the SMILES notation for (5-bromo-1-benzofuran-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The canonical SMILES for (5-bromo-1-benzofuran-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is O=C(c1cc2cc(Br)ccc2o1)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of (5-bromo-1-benzofuran-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The InChIKey is IWFLOYYMFWLCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O2/c21-13-5-6-18-12(9-13)10-19(25-18)20(24)23-8-7-15-14-3-1-2-4-16(14)22-17(15)11-23/h1-6,9-10,22H,7-8,11H2.
What are the key properties of (5-bromo-1-benzofuran-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
(5-bromo-1-benzofuran-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone has a molecular weight of 395.26 g/mol, XLogP of 4.88, 1 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)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is sourced from PubChem (CID 1270253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).