5-[6-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-6-yl]oxy]-N-morpholin-4-ylbenzenesulfonamide

C52H47ClN10O9S — CID 159935315

About 5-[6-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-6-yl]oxy]-N-morpholin-4-ylbenzenesulfonamide

5-[6-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-6-yl]oxy]-N-morpholin-4-ylbenzenesulfonamide (PubChem CID 159935315) has the molecular formula C52H47ClN10O9S and a molecular weight of 1023.53 g/mol. Its IUPAC name is 5-[6-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-6-yl]oxy]-N-morpholin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 5-[6-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-6-yl]oxy]-N-morpholin-4-ylbenzenesulfonamide
• PubChem CID: 159935315
• Molecular Formula: C52H47ClN10O9S
• Molecular Weight: 1023.53 g/mol
• Exact Mass: 1022.29
• IUPAC Name: 5-[6-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-6-yl]oxy]-N-morpholin-4-ylbenzenesulfonamide
• SMILES: COCc1c(-c2nc(C3CC3)no2)ncc2[nH]c3ccc(Oc4ccc(Cl)cc4)cc3c12.COCc1c(-c2nc(C3CC3)no2)ncc2[nH]c3ccc(Oc4ccc(S(=O)(=O)NN5CCOCC5)cc4)cc3c12
• InChI: InChI=1S/C28H28N6O6S.C24H19ClN4O3/c1-37-16-22-25-21-14-19(39-18-4-7-20(8-5-18)41(35,36)33-34-10-12-38-13-11-34)6-9-23(21)30-24(25)15-29-26(22)28-31-27(32-40-28)17-2-3-17;1-30-12-18-21-17-10-16(31-15-6-4-14(25)5-7-15)8-9-19(17)27-20(21)11-26-22(18)24-28-23(29-32-24)13-2-3-13/h4-9,14-15,17,30,33H,2-3,10-13,16H2,1H3;4-11,13,27H,2-3,12H2,1H3
• InChIKey: OAECUWLICOSOQI-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 230.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.53
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-6-yl]oxy]-N-morpholin-4-ylbenzenesulfonamide?

The IUPAC name of 5-[6-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-6-yl]oxy]-N-morpholin-4-ylbenzenesulfonamide (CID 159935315) is 5-[6-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-6-yl]oxy]-N-morpholin-4-ylbenzenesulfonamide.

What is the SMILES notation for 5-[6-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-6-yl]oxy]-N-morpholin-4-ylbenzenesulfonamide?

The canonical SMILES for 5-[6-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-6-yl]oxy]-N-morpholin-4-ylbenzenesulfonamide is COCc1c(-c2nc(C3CC3)no2)ncc2[nH]c3ccc(Oc4ccc(Cl)cc4)cc3c12.COCc1c(-c2nc(C3CC3)no2)ncc2[nH]c3ccc(Oc4ccc(S(=O)(=O)NN5CCOCC5)cc4)cc3c12.

What is the InChIKey of 5-[6-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-6-yl]oxy]-N-morpholin-4-ylbenzenesulfonamide?

The InChIKey is OAECUWLICOSOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O6S.C24H19ClN4O3/c1-37-16-22-25-21-14-19(39-18-4-7-20(8-5-18)41(35,36)33-34-10-12-38-13-11-34)6-9-23(21)30-24(25)15-29-26(22)28-31-27(32-40-28)17-2-3-17;1-30-12-18-21-17-10-16(31-15-6-4-14(25)5-7-15)8-9-19(17)27-20(21)11-26-22(18)24-28-23(29-32-24)13-2-3-13/h4-9,14-15,17,30,33H,2-3,10-13,16H2,1H3;4-11,13,27H,2-3,12H2,1H3.

What are the key properties of 5-[6-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-6-yl]oxy]-N-morpholin-4-ylbenzenesulfonamide?

5-[6-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-6-yl]oxy]-N-morpholin-4-ylbenzenesulfonamide has a molecular weight of 1023.53 g/mol, XLogP of 10.34, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-6-yl]oxy]-N-morpholin-4-ylbenzenesulfonamide is sourced from PubChem (CID 159935315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).