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

C16H12BrN3O4 — CID 33189898

IUPAC(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCc2[nH]c3ccc(Br)cc3c2C1
InChIInChI=1S/C16H12BrN3O4/c17-9-1-2-12-10(7-9)11-8-19(6-5-13(11)18-12)16(21)14-3-4-15(24-14)20(22)23/h1-4,7,18H,5-6,8H2
InChIKeyAFRKTKIXGCFWEH-UHFFFAOYSA-N
MW390.19 g/mol
LogP3.63
Rot. Bonds2

About (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-nitrofuran-2-yl)methanone

(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-nitrofuran-2-yl)methanone (PubChem CID 33189898) has the molecular formula C16H12BrN3O4 and a molecular weight of 390.19 g/mol. Its IUPAC name is (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-nitrofuran-2-yl)methanone
PubChem CID33189898
Molecular FormulaC16H12BrN3O4
Molecular Weight390.19 g/mol
Exact Mass389.00
IUPAC Name(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCc2[nH]c3ccc(Br)cc3c2C1
InChIInChI=1S/C16H12BrN3O4/c17-9-1-2-12-10(7-9)11-8-19(6-5-13(11)18-12)16(21)14-3-4-15(24-14)20(22)23/h1-4,7,18H,5-6,8H2
InChIKeyAFRKTKIXGCFWEH-UHFFFAOYSA-N
XLogP3.63
TPSA92.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.19
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-bromofuran-2-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849945
(5-bromofuran-2-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 42535435
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-fluorophenyl)methanone
CID 32854805
(5-bromo-1-benzofuran-2-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 46480683
(4-bromophenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849584
8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid
CID 175679371
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one
CID 32856310
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 30858360
2-(furan-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081820
2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 30863873
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 43060963

Frequently Asked Questions

What is the IUPAC name of (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-nitrofuran-2-yl)methanone?
The IUPAC name of (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-nitrofuran-2-yl)methanone (CID 33189898) is (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCc2[nH]c3ccc(Br)cc3c2C1.
What is the InChIKey of (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-nitrofuran-2-yl)methanone?
The InChIKey is AFRKTKIXGCFWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O4/c17-9-1-2-12-10(7-9)11-8-19(6-5-13(11)18-12)16(21)14-3-4-15(24-14)20(22)23/h1-4,7,18H,5-6,8H2.
What are the key properties of (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-nitrofuran-2-yl)methanone?
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-nitrofuran-2-yl)methanone has a molecular weight of 390.19 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 33189898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).