2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide

C31H33FN6O5S2 — CID 138374949

About 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide

2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 138374949) has the molecular formula C31H33FN6O5S2 and a molecular weight of 652.77 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide
• PubChem CID: 138374949
• Molecular Formula: C31H33FN6O5S2
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.19
• IUPAC Name: 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide
• SMILES: Cc1nnn(C)c1-c1cnc2c3c(N4CCCS4(=O)=O)ccc(S(C)(=O)=O)c3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C31H33FN6O5S2/c1-19-29(36(2)35-34-19)22-17-25-28(33-18-22)27-24(37-13-4-16-45(37,41)42)9-10-26(44(3,39)40)31(27)38(25)30(21-11-14-43-15-12-21)20-5-7-23(32)8-6-20/h5-10,17-18,21,30H,4,11-16H2,1-3H3/t30-/m1/s1
• InChIKey: ZDBJQVVWZCAREA-SSEXGKCCSA-N
• XLogP: 4.39
• TPSA: 129.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide?

The IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide (CID 138374949) is 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide.

What is the SMILES notation for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide?

The canonical SMILES for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide is Cc1nnn(C)c1-c1cnc2c3c(N4CCCS4(=O)=O)ccc(S(C)(=O)=O)c3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1.

What is the InChIKey of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide?

The InChIKey is ZDBJQVVWZCAREA-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H33FN6O5S2/c1-19-29(36(2)35-34-19)22-17-25-28(33-18-22)27-24(37-13-4-16-45(37,41)42)9-10-26(44(3,39)40)31(27)38(25)30(21-11-14-43-15-12-21)20-5-7-23(32)8-6-20/h5-10,17-18,21,30H,4,11-16H2,1-3H3/t30-/m1/s1.

What are the key properties of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide?

2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 652.77 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 138374949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).