3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indole

C29H30FN5O4S — CID 118201275

About 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indole

3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indole (PubChem CID 118201275) has the molecular formula C29H30FN5O4S and a molecular weight of 563.66 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indole
• PubChem CID: 118201275
• Molecular Formula: C29H30FN5O4S
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.20
• IUPAC Name: 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indole
• SMILES: COc1ccc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ccccc1F)C1CCOCC1
• InChI: InChI=1S/C29H30FN5O4S/c1-17-27(34(2)33-32-17)19-15-22-26(31-16-19)25-23(38-3)9-10-24(40(4,36)37)29(25)35(22)28(18-11-13-39-14-12-18)20-7-5-6-8-21(20)30/h5-10,15-16,18,28H,11-14H2,1-4H3/t28-/m0/s1
• InChIKey: IPLFJDXATOHVGV-NDEPHWFRSA-N
• XLogP: 4.86
• TPSA: 101.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	4.86
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)-(2-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indole?

The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indole (CID 118201275) is 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indole.

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

The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indole is COc1ccc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ccccc1F)C1CCOCC1.

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

The InChIKey is IPLFJDXATOHVGV-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H30FN5O4S/c1-17-27(34(2)33-32-17)19-15-22-26(31-16-19)25-23(38-3)9-10-24(40(4,36)37)29(25)35(22)28(18-11-13-39-14-12-18)20-7-5-6-8-21(20)30/h5-10,15-16,18,28H,11-14H2,1-4H3/t28-/m0/s1.

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

3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indole has a molecular weight of 563.66 g/mol, XLogP of 4.86, 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)-(2-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indole is sourced from PubChem (CID 118201275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).