2-[3-(3,5-dimethylimidazol-4-yl)-9-fluoro-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C62H64F4N8O4 — CID 158402148

About 2-[3-(3,5-dimethylimidazol-4-yl)-9-fluoro-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-(3,5-dimethylimidazol-4-yl)-9-fluoro-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 158402148) has the molecular formula C62H64F4N8O4 and a molecular weight of 1061.24 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylimidazol-4-yl)-9-fluoro-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethylimidazol-4-yl)-9-fluoro-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 158402148
• Molecular Formula: C62H64F4N8O4
• Molecular Weight: 1061.24 g/mol
• Exact Mass: 1060.50
• IUPAC Name: 2-[3-(3,5-dimethylimidazol-4-yl)-9-fluoro-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: Cc1ncn(C)c1-c1cnc2c3c(F)cc(C(C)(C)O)cc3n(C(c3cccc(F)c3)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3c(F)cc(C(C)(C)O)cc3n(C(c3cccc(F)c3)C3CCOCC3)c2c1
• InChI: InChI=1S/2C31H32F2N4O2/c2*1-18-29(36(4)17-35-18)21-13-26-28(34-16-21)27-24(33)14-22(31(2,3)38)15-25(27)37(26)30(19-8-10-39-11-9-19)20-6-5-7-23(32)12-20/h2*5-7,12-17,19,30,38H,8-11H2,1-4H3
• InChIKey: GYFUCZBVSPYHQK-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 130.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.24
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylimidazol-4-yl)-9-fluoro-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

The IUPAC name of 2-[3-(3,5-dimethylimidazol-4-yl)-9-fluoro-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 158402148) is 2-[3-(3,5-dimethylimidazol-4-yl)-9-fluoro-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

What is the SMILES notation for 2-[3-(3,5-dimethylimidazol-4-yl)-9-fluoro-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

The canonical SMILES for 2-[3-(3,5-dimethylimidazol-4-yl)-9-fluoro-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1ncn(C)c1-c1cnc2c3c(F)cc(C(C)(C)O)cc3n(C(c3cccc(F)c3)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3c(F)cc(C(C)(C)O)cc3n(C(c3cccc(F)c3)C3CCOCC3)c2c1.

What is the InChIKey of 2-[3-(3,5-dimethylimidazol-4-yl)-9-fluoro-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

The InChIKey is GYFUCZBVSPYHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H32F2N4O2/c2*1-18-29(36(4)17-35-18)21-13-26-28(34-16-21)27-24(33)14-22(31(2,3)38)15-25(27)37(26)30(19-8-10-39-11-9-19)20-6-5-7-23(32)12-20/h2*5-7,12-17,19,30,38H,8-11H2,1-4H3.

What are the key properties of 2-[3-(3,5-dimethylimidazol-4-yl)-9-fluoro-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

2-[3-(3,5-dimethylimidazol-4-yl)-9-fluoro-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 1061.24 g/mol, XLogP of 12.84, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethylimidazol-4-yl)-9-fluoro-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 158402148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).