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

C30H33FN6O3 — CID 121422539

About 2-[3-(3,5-dimethyltriazol-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-dimethyltriazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-9-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 121422539) has the molecular formula C30H33FN6O3 and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyltriazol-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-dimethyltriazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-9-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 121422539
• Molecular Formula: C30H33FN6O3
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.26
• IUPAC Name: 2-[3-(3,5-dimethyltriazol-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)nnn3C)cc1n2C(c1ccncc1F)C1CCOCC1
• InChI: InChI=1S/C30H33FN6O3/c1-17-28(36(4)35-34-17)19-12-24-27(33-15-19)26-23(13-20(30(2,3)38)14-25(26)39-5)37(24)29(18-7-10-40-11-8-18)21-6-9-32-16-22(21)31/h6,9,12-16,18,29,38H,7-8,10-11H2,1-5H3
• InChIKey: QLLLYTVARRZXEA-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 100.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyltriazol-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-dimethyltriazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-9-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol (CID 121422539) is 2-[3-(3,5-dimethyltriazol-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-dimethyltriazol-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-dimethyltriazol-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)nnn3C)cc1n2C(c1ccncc1F)C1CCOCC1.

What is the InChIKey of 2-[3-(3,5-dimethyltriazol-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 QLLLYTVARRZXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O3/c1-17-28(36(4)35-34-17)19-12-24-27(33-15-19)26-23(13-20(30(2,3)38)14-25(26)39-5)37(24)29(18-7-10-40-11-8-18)21-6-9-32-16-22(21)31/h6,9,12-16,18,29,38H,7-8,10-11H2,1-5H3.

What are the key properties of 2-[3-(3,5-dimethyltriazol-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-dimethyltriazol-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 544.63 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethyltriazol-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 121422539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).