5-(5-bromofuran-2-yl)-3-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]-1,3,4-oxadiazol-2-one

C19H15BrN4O4 — CID 3806365

IUPAC5-(5-bromofuran-2-yl)-3-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]-1,3,4-oxadiazol-2-one
SMILESO=C(Cn1nc(-c2ccc(Br)o2)oc1=O)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C19H15BrN4O4/c20-16-6-5-15(27-16)18-22-24(19(26)28-18)10-17(25)23-8-7-12-11-3-1-2-4-13(11)21-14(12)9-23/h1-6,21H,7-10H2
InChIKeyWZAOGDHNRTUCGR-UHFFFAOYSA-N
MW443.26 g/mol
LogP2.92
Rot. Bonds3

About 5-(5-bromofuran-2-yl)-3-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]-1,3,4-oxadiazol-2-one

5-(5-bromofuran-2-yl)-3-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]-1,3,4-oxadiazol-2-one (PubChem CID 3806365) has the molecular formula C19H15BrN4O4 and a molecular weight of 443.26 g/mol. Its IUPAC name is 5-(5-bromofuran-2-yl)-3-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(5-bromofuran-2-yl)-3-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]-1,3,4-oxadiazol-2-one
PubChem CID3806365
Molecular FormulaC19H15BrN4O4
Molecular Weight443.26 g/mol
Exact Mass442.03
IUPAC Name5-(5-bromofuran-2-yl)-3-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]-1,3,4-oxadiazol-2-one
SMILESO=C(Cn1nc(-c2ccc(Br)o2)oc1=O)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C19H15BrN4O4/c20-16-6-5-15(27-16)18-22-24(19(26)28-18)10-17(25)23-8-7-12-11-3-1-2-4-13(11)21-14(12)9-23/h1-6,21H,7-10H2
InChIKeyWZAOGDHNRTUCGR-UHFFFAOYSA-N
XLogP2.92
TPSA97.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.26
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093
2-(2-bromophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089894
2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid
CID 71753330
sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 23706000
(5-bromofuran-2-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 42535435
2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089888
6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one
CID 110207363
3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 110867183
[5-(4-phenylphenyl)furan-2-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 118705915
morpholin-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110874353
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 71755341
2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one
CID 125433654

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromofuran-2-yl)-3-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(5-bromofuran-2-yl)-3-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]-1,3,4-oxadiazol-2-one (CID 3806365) is 5-(5-bromofuran-2-yl)-3-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(5-bromofuran-2-yl)-3-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(5-bromofuran-2-yl)-3-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]-1,3,4-oxadiazol-2-one is O=C(Cn1nc(-c2ccc(Br)o2)oc1=O)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 5-(5-bromofuran-2-yl)-3-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]-1,3,4-oxadiazol-2-one?
The InChIKey is WZAOGDHNRTUCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O4/c20-16-6-5-15(27-16)18-22-24(19(26)28-18)10-17(25)23-8-7-12-11-3-1-2-4-13(11)21-14(12)9-23/h1-6,21H,7-10H2.
What are the key properties of 5-(5-bromofuran-2-yl)-3-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]-1,3,4-oxadiazol-2-one?
5-(5-bromofuran-2-yl)-3-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]-1,3,4-oxadiazol-2-one has a molecular weight of 443.26 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromofuran-2-yl)-3-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 3806365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).