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

C31H34FN5O3 — CID 122675783

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

2-[3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-9-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 122675783) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-9-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-9-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 122675783
• Molecular Formula: C31H34FN5O3
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.26
• IUPAC Name: 2-[3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-9-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: COc1cc(C(C)(C)O)cc2c1c1ncc(-c3c(C)ncn3C)cc1n2C(c1ccncc1F)C1CCOCC1
• InChI: InChI=1S/C31H34FN5O3/c1-18-29(36(4)17-35-18)20-12-25-28(34-15-20)27-24(13-21(31(2,3)38)14-26(27)39-5)37(25)30(19-7-10-40-11-8-19)22-6-9-33-16-23(22)32/h6,9,12-17,19,30,38H,7-8,10-11H2,1-5H3
• InChIKey: YSQJOWIXODKKNZ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 87.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-9-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol (CID 122675783) is 2-[3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-9-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol.

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

The canonical SMILES for 2-[3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-9-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol is COc1cc(C(C)(C)O)cc2c1c1ncc(-c3c(C)ncn3C)cc1n2C(c1ccncc1F)C1CCOCC1.

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

The InChIKey is YSQJOWIXODKKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-18-29(36(4)17-35-18)20-12-25-28(34-15-20)27-24(13-21(31(2,3)38)14-26(27)39-5)37(25)30(19-7-10-40-11-8-19)22-6-9-33-16-23(22)32/h6,9,12-17,19,30,38H,7-8,10-11H2,1-5H3.

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

2-[3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-9-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 543.64 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-9-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 122675783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).