9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

C30H31F2N5O4S — CID 121422507

About 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 121422507) has the molecular formula C30H31F2N5O4S and a molecular weight of 595.67 g/mol. Its IUPAC name is 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
• PubChem CID: 121422507
• Molecular Formula: C30H31F2N5O4S
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.21
• IUPAC Name: 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
• SMILES: Cc1nnn(C)c1-c1cnc2c3c(OCC(F)F)ccc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C30H31F2N5O4S/c1-18-28(36(2)35-34-18)21-15-22-27(33-16-21)26-23(41-17-25(31)32)9-10-24(42(3,38)39)30(26)37(22)29(19-7-5-4-6-8-19)20-11-13-40-14-12-20/h4-10,15-16,20,25,29H,11-14,17H2,1-3H3/t29-/m1/s1
• InChIKey: VMCXFGBQRRSXBG-GDLZYMKVSA-N
• XLogP: 5.36
• TPSA: 101.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?

The IUPAC name of 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 121422507) is 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

What is the SMILES notation for 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?

The canonical SMILES for 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3c(OCC(F)F)ccc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?

The InChIKey is VMCXFGBQRRSXBG-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H31F2N5O4S/c1-18-28(36(2)35-34-18)21-15-22-27(33-16-21)26-23(41-17-25(31)32)9-10-24(42(3,38)39)30(26)37(22)29(19-7-5-4-6-8-19)20-11-13-40-14-12-20/h4-10,15-16,20,25,29H,11-14,17H2,1-3H3/t29-/m1/s1.

What are the key properties of 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?

9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 595.67 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 121422507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).