2-[(2-nitrophenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole

C26H17N5O3S — CID 177372339

IUPAC2-[(2-nitrophenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1CSc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)o1
InChIInChI=1S/C26H17N5O3S/c32-31(33)22-13-7-4-10-17(22)15-35-26-30-29-25(34-26)21-14-19-18-11-5-6-12-20(18)27-24(19)23(28-21)16-8-2-1-3-9-16/h1-14,27H,15H2
InChIKeyVILIYTDYDXPHJG-UHFFFAOYSA-N
MW479.52 g/mol
LogP6.63
Rot. Bonds6

About 2-[(2-nitrophenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole

2-[(2-nitrophenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole (PubChem CID 177372339) has the molecular formula C26H17N5O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole
PubChem CID177372339
Molecular FormulaC26H17N5O3S
Molecular Weight479.52 g/mol
Exact Mass479.11
IUPAC Name2-[(2-nitrophenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1CSc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)o1
InChIInChI=1S/C26H17N5O3S/c32-31(33)22-13-7-4-10-17(22)15-35-26-30-29-25(34-26)21-14-19-18-11-5-6-12-20(18)27-24(19)23(28-21)16-8-2-1-3-9-16/h1-14,27H,15H2
InChIKeyVILIYTDYDXPHJG-UHFFFAOYSA-N
XLogP6.63
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-nitrophenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole (CID 177372339) is 2-[(2-nitrophenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-nitrophenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-nitrophenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole is O=[N+]([O-])c1ccccc1CSc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)o1.
What is the InChIKey of 2-[(2-nitrophenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole?
The InChIKey is VILIYTDYDXPHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N5O3S/c32-31(33)22-13-7-4-10-17(22)15-35-26-30-29-25(34-26)21-14-19-18-11-5-6-12-20(18)27-24(19)23(28-21)16-8-2-1-3-9-16/h1-14,27H,15H2.
What are the key properties of 2-[(2-nitrophenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole?
2-[(2-nitrophenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole has a molecular weight of 479.52 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 177372339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).