7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole;sulfur dioxide

C28H27F2N5O3S — CID 158280078

About 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole;sulfur dioxide

7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole;sulfur dioxide (PubChem CID 158280078) has the molecular formula C28H27F2N5O3S and a molecular weight of 551.62 g/mol. Its IUPAC name is 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole;sulfur dioxide.

Molecular Properties

• Compound Name: 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole;sulfur dioxide
• PubChem CID: 158280078
• Molecular Formula: C28H27F2N5O3S
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.18
• IUPAC Name: 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole;sulfur dioxide
• SMILES: Cc1cnc2c3cc(F)c(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.O=S=O
• InChI: InChI=1S/C28H27F2N5O.O2S/c1-16-12-25-26(31-15-16)21-13-23(30)20(27-17(2)32-33-34(27)3)14-24(21)35(25)28(18-8-10-36-11-9-18)19-6-4-5-7-22(19)29;1-3-2/h4-7,12-15,18,28H,8-11H2,1-3H3;/t28-;/m0./s1
• InChIKey: GKCIAHMKEKELIN-JCOPYZAKSA-N
• XLogP: 5.23
• TPSA: 91.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole;sulfur dioxide?

The IUPAC name of 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole;sulfur dioxide (CID 158280078) is 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole;sulfur dioxide.

What is the SMILES notation for 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole;sulfur dioxide?

The canonical SMILES for 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole;sulfur dioxide is Cc1cnc2c3cc(F)c(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.O=S=O.

What is the InChIKey of 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole;sulfur dioxide?

The InChIKey is GKCIAHMKEKELIN-JCOPYZAKSA-N. The full InChI is InChI=1S/C28H27F2N5O.O2S/c1-16-12-25-26(31-15-16)21-13-23(30)20(27-17(2)32-33-34(27)3)14-24(21)35(25)28(18-8-10-36-11-9-18)19-6-4-5-7-22(19)29;1-3-2/h4-7,12-15,18,28H,8-11H2,1-3H3;/t28-;/m0./s1.

What are the key properties of 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole;sulfur dioxide?

7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole;sulfur dioxide has a molecular weight of 551.62 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole;sulfur dioxide is sourced from PubChem (CID 158280078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).