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

C29H31FN6O2 — CID 155802732

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

2-[7-(3,5-dimethyltriazol-4-yl)-5-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (PubChem CID 155802732) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[7-(3,5-dimethyltriazol-4-yl)-5-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[7-(3,5-dimethyltriazol-4-yl)-5-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
• PubChem CID: 155802732
• Molecular Formula: C29H31FN6O2
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.25
• IUPAC Name: 2-[7-(3,5-dimethyltriazol-4-yl)-5-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
• SMILES: Cc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n([C@@H](c3ncccc3F)C3CCOCC3)c2c1
• InChI: InChI=1S/C29H31FN6O2/c1-17-27(35(4)34-33-17)19-7-8-21-23(14-19)36(24-15-20(29(2,3)37)16-32-25(21)24)28(18-9-12-38-13-10-18)26-22(30)6-5-11-31-26/h5-8,11,14-16,18,28,37H,9-10,12-13H2,1-4H3/t28-/m1/s1
• InChIKey: ZTXMSECIVHKSIK-MUUNZHRXSA-N
• XLogP: 5.07
• TPSA: 90.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[7-(3,5-dimethyltriazol-4-yl)-5-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (CID 155802732) is 2-[7-(3,5-dimethyltriazol-4-yl)-5-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol.

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

The canonical SMILES for 2-[7-(3,5-dimethyltriazol-4-yl)-5-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is Cc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n([C@@H](c3ncccc3F)C3CCOCC3)c2c1.

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

The InChIKey is ZTXMSECIVHKSIK-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-17-27(35(4)34-33-17)19-7-8-21-23(14-19)36(24-15-20(29(2,3)37)16-32-25(21)24)28(18-9-12-38-13-10-18)26-22(30)6-5-11-31-26/h5-8,11,14-16,18,28,37H,9-10,12-13H2,1-4H3/t28-/m1/s1.

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

2-[7-(3,5-dimethyltriazol-4-yl)-5-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol has a molecular weight of 514.61 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(3,5-dimethyltriazol-4-yl)-5-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 155802732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).