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

C20H13ClN4OS — CID 44587961

IUPAC2-[1-(2-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]-5-methylsulfanyl-1,3,4-oxadiazole
SMILESCSc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3ccccc3Cl)n2)o1
InChIInChI=1S/C20H13ClN4OS/c1-27-20-25-24-19(26-20)16-10-13-11-6-3-5-9-15(11)22-18(13)17(23-16)12-7-2-4-8-14(12)21/h2-10,22H,1H3
InChIKeyGQZSLFMADUJUNT-UHFFFAOYSA-N
MW392.87 g/mol
LogP5.81
Rot. Bonds3

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

2-[1-(2-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]-5-methylsulfanyl-1,3,4-oxadiazole (PubChem CID 44587961) has the molecular formula C20H13ClN4OS and a molecular weight of 392.87 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]-5-methylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]-5-methylsulfanyl-1,3,4-oxadiazole
PubChem CID44587961
Molecular FormulaC20H13ClN4OS
Molecular Weight392.87 g/mol
Exact Mass392.05
IUPAC Name2-[1-(2-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]-5-methylsulfanyl-1,3,4-oxadiazole
SMILESCSc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3ccccc3Cl)n2)o1
InChIInChI=1S/C20H13ClN4OS/c1-27-20-25-24-19(26-20)16-10-13-11-6-3-5-9-15(11)22-18(13)17(23-16)12-7-2-4-8-14(12)21/h2-10,22H,1H3
InChIKeyGQZSLFMADUJUNT-UHFFFAOYSA-N
XLogP5.81
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.87
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]-5-methylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(2-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]-5-methylsulfanyl-1,3,4-oxadiazole (CID 44587961) is 2-[1-(2-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]-5-methylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]-5-methylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(2-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]-5-methylsulfanyl-1,3,4-oxadiazole is CSc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3ccccc3Cl)n2)o1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]-5-methylsulfanyl-1,3,4-oxadiazole?
The InChIKey is GQZSLFMADUJUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4OS/c1-27-20-25-24-19(26-20)16-10-13-11-6-3-5-9-15(11)22-18(13)17(23-16)12-7-2-4-8-14(12)21/h2-10,22H,1H3.
What are the key properties of 2-[1-(2-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]-5-methylsulfanyl-1,3,4-oxadiazole?
2-[1-(2-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]-5-methylsulfanyl-1,3,4-oxadiazole has a molecular weight of 392.87 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]-5-methylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 44587961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).