2-[5-[(R)-deuterio-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

C31H33FN4O2 — CID 122675752

About 2-[5-[(R)-deuterio-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[5-[(R)-deuterio-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 122675752) has the molecular formula C31H33FN4O2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-[5-[(R)-deuterio-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[(R)-deuterio-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 122675752
• Molecular Formula: C31H33FN4O2
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.27
• IUPAC Name: 2-[5-[(R)-deuterio-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: [2H][C@](c1ccccc1F)(C1CCOCC1)n1c2cc(C(C)(C)O)ccc2c2ncc(-c3c(C)ncn3C)cc21
• InChI: InChI=1S/C31H33FN4O2/c1-19-29(35(4)18-34-19)21-15-27-28(33-17-21)24-10-9-22(31(2,3)37)16-26(24)36(27)30(20-11-13-38-14-12-20)23-7-5-6-8-25(23)32/h5-10,15-18,20,30,37H,11-14H2,1-4H3/t30-/m1/s1/i30D
• InChIKey: PTZFCQFOFOTDQL-SXKMZPGJSA-N
• XLogP: 6.28
• TPSA: 65.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[5-[(R)-deuterio-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 122675752) is 2-[5-[(R)-deuterio-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

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

The canonical SMILES for 2-[5-[(R)-deuterio-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is [2H][C@](c1ccccc1F)(C1CCOCC1)n1c2cc(C(C)(C)O)ccc2c2ncc(-c3c(C)ncn3C)cc21.

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

The InChIKey is PTZFCQFOFOTDQL-SXKMZPGJSA-N. The full InChI is InChI=1S/C31H33FN4O2/c1-19-29(35(4)18-34-19)21-15-27-28(33-17-21)24-10-9-22(31(2,3)37)16-26(24)36(27)30(20-11-13-38-14-12-20)23-7-5-6-8-25(23)32/h5-10,15-18,20,30,37H,11-14H2,1-4H3/t30-/m1/s1/i30D.

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

2-[5-[(R)-deuterio-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 513.64 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(R)-deuterio-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 122675752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).