3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,2-b]indole

C32H36FN7O3S — CID 138374953

About 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,2-b]indole

3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,2-b]indole (PubChem CID 138374953) has the molecular formula C32H36FN7O3S and a molecular weight of 617.75 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,2-b]indole
• PubChem CID: 138374953
• Molecular Formula: C32H36FN7O3S
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.26
• IUPAC Name: 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,2-b]indole
• SMILES: Cc1nnn(C)c1-c1cnc2c3cc(N4CCN(S(C)(=O)=O)CC4)ccc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C32H36FN7O3S/c1-21-31(37(2)36-35-21)24-18-29-30(34-20-24)27-19-26(38-12-14-39(15-13-38)44(3,41)42)8-9-28(27)40(29)32(23-10-16-43-17-11-23)22-4-6-25(33)7-5-22/h4-9,18-20,23,32H,10-17H2,1-3H3/t32-/m1/s1
• InChIKey: ONRDTFPWXAITRN-JGCGQSQUSA-N
• XLogP: 4.53
• TPSA: 98.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,2-b]indole?

The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,2-b]indole (CID 138374953) is 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,2-b]indole.

What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,2-b]indole?

The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3cc(N4CCN(S(C)(=O)=O)CC4)ccc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1.

What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,2-b]indole?

The InChIKey is ONRDTFPWXAITRN-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H36FN7O3S/c1-21-31(37(2)36-35-21)24-18-29-30(34-20-24)27-19-26(38-12-14-39(15-13-38)44(3,41)42)8-9-28(27)40(29)32(23-10-16-43-17-11-23)22-4-6-25(33)7-5-22/h4-9,18-20,23,32H,10-17H2,1-3H3/t32-/m1/s1.

What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,2-b]indole?

3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,2-b]indole has a molecular weight of 617.75 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,2-b]indole is sourced from PubChem (CID 138374953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).