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

C32H34F2N4O3 — CID 122675775

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

2-[5-[(2,5-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 122675775) has the molecular formula C32H34F2N4O3 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[5-[(2,5-difluoro-4-methoxyphenyl)-(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-[(2,5-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 122675775
• Molecular Formula: C32H34F2N4O3
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.26
• IUPAC Name: 2-[5-[(2,5-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: COc1cc(F)c(C(C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)ncn4C)cc32)cc1F
• InChI: InChI=1S/C32H34F2N4O3/c1-18-30(37(4)17-36-18)20-12-27-29(35-16-20)22-7-6-21(32(2,3)39)13-26(22)38(27)31(19-8-10-41-11-9-19)23-14-25(34)28(40-5)15-24(23)33/h6-7,12-17,19,31,39H,8-11H2,1-5H3
• InChIKey: MXFXPJPSPNUEAH-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 74.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,5-difluoro-4-methoxyphenyl)-(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-[(2,5-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 122675775) is 2-[5-[(2,5-difluoro-4-methoxyphenyl)-(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-[(2,5-difluoro-4-methoxyphenyl)-(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-[(2,5-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is COc1cc(F)c(C(C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)ncn4C)cc32)cc1F.

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

The InChIKey is MXFXPJPSPNUEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O3/c1-18-30(37(4)17-36-18)20-12-27-29(35-16-20)22-7-6-21(32(2,3)39)13-26(22)38(27)31(19-8-10-41-11-9-19)23-14-25(34)28(40-5)15-24(23)33/h6-7,12-17,19,31,39H,8-11H2,1-5H3.

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

2-[5-[(2,5-difluoro-4-methoxyphenyl)-(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 560.65 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2,5-difluoro-4-methoxyphenyl)-(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 122675775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).