1-cyclopropyl-1-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]ethanol

C33H34F2N4O2 — CID 122675756

About 1-cyclopropyl-1-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]ethanol

1-cyclopropyl-1-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]ethanol (PubChem CID 122675756) has the molecular formula C33H34F2N4O2 and a molecular weight of 556.66 g/mol. Its IUPAC name is 1-cyclopropyl-1-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]ethanol.

Molecular Properties

• Compound Name: 1-cyclopropyl-1-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]ethanol
• PubChem CID: 122675756
• Molecular Formula: C33H34F2N4O2
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.26
• IUPAC Name: 1-cyclopropyl-1-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]ethanol
• SMILES: Cc1ncn(C)c1-c1cnc2c3ccc(C(C)(O)C4CC4)c(F)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
• InChI: InChI=1S/C33H34F2N4O2/c1-19-30(38(3)18-37-19)21-16-27-29(36-17-21)24-10-11-25(33(2,40)22-8-9-22)28(35)32(24)39(27)31(20-12-14-41-15-13-20)23-6-4-5-7-26(23)34/h4-7,10-11,16-18,20,22,31,40H,8-9,12-15H2,1-3H3/t31-,33?/m0/s1
• InChIKey: VEAXPFCKPUNAKX-MOJIJOCKSA-N
• XLogP: 6.81
• TPSA: 65.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]ethanol?

The IUPAC name of 1-cyclopropyl-1-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]ethanol (CID 122675756) is 1-cyclopropyl-1-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]ethanol.

What is the SMILES notation for 1-cyclopropyl-1-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]ethanol?

The canonical SMILES for 1-cyclopropyl-1-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]ethanol is Cc1ncn(C)c1-c1cnc2c3ccc(C(C)(O)C4CC4)c(F)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.

What is the InChIKey of 1-cyclopropyl-1-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]ethanol?

The InChIKey is VEAXPFCKPUNAKX-MOJIJOCKSA-N. The full InChI is InChI=1S/C33H34F2N4O2/c1-19-30(38(3)18-37-19)21-16-27-29(36-17-21)24-10-11-25(33(2,40)22-8-9-22)28(35)32(24)39(27)31(20-12-14-41-15-13-20)23-6-4-5-7-26(23)34/h4-7,10-11,16-18,20,22,31,40H,8-9,12-15H2,1-3H3/t31-,33?/m0/s1.

What are the key properties of 1-cyclopropyl-1-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]ethanol?

1-cyclopropyl-1-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]ethanol has a molecular weight of 556.66 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-1-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]ethanol is sourced from PubChem (CID 122675756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).