2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol

C31H34FN5O3 — CID 118196551

About 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 118196551) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 118196551
• Molecular Formula: C31H34FN5O3
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.26
• IUPAC Name: 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: COc1cc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2cc1C(C)(C)O
• InChI: InChI=1S/C31H34FN5O3/c1-18-29(36(4)35-34-18)21-14-26-28(33-17-21)23-15-27(39-5)24(31(2,3)38)16-25(23)37(26)30(20-10-12-40-13-11-20)19-6-8-22(32)9-7-19/h6-9,14-17,20,30,38H,10-13H2,1-5H3/t30-/m1/s1
• InChIKey: YRXUFDOQXHBSAA-SSEXGKCCSA-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-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol?

The IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol (CID 118196551) is 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol.

What is the SMILES notation for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol?

The canonical SMILES for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol is COc1cc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2cc1C(C)(C)O.

What is the InChIKey of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol?

The InChIKey is YRXUFDOQXHBSAA-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-18-29(36(4)35-34-18)21-14-26-28(33-17-21)23-15-27(39-5)24(31(2,3)38)16-25(23)37(26)30(20-10-12-40-13-11-20)19-6-8-22(32)9-7-19/h6-9,14-17,20,30,38H,10-13H2,1-5H3/t30-/m1/s1.

What are the key properties of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol?

2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-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-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 118196551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).