2,2-difluoro-3-[(1R)-6-fluoro-1-[2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-6-methoxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

C26H30F5N3O3 — CID 135277059

About 2,2-difluoro-3-[(1R)-6-fluoro-1-[2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-6-methoxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

2,2-difluoro-3-[(1R)-6-fluoro-1-[2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-6-methoxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (PubChem CID 135277059) has the molecular formula C26H30F5N3O3 and a molecular weight of 527.53 g/mol. Its IUPAC name is 2,2-difluoro-3-[(1R)-6-fluoro-1-[2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-6-methoxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: 2,2-difluoro-3-[(1R)-6-fluoro-1-[2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-6-methoxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
• PubChem CID: 135277059
• Molecular Formula: C26H30F5N3O3
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.22
• IUPAC Name: 2,2-difluoro-3-[(1R)-6-fluoro-1-[2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-6-methoxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
• SMILES: COc1ccc(OCCNCCCF)c(F)c1[C@@H]1c2[nH]c3ccc(F)cc3c2CCN1CC(F)(F)CO
• InChI: InChI=1S/C26H30F5N3O3/c1-36-20-5-6-21(37-12-10-32-9-2-8-27)23(29)22(20)25-24-17(7-11-34(25)14-26(30,31)15-35)18-13-16(28)3-4-19(18)33-24/h3-6,13,25,32-33,35H,2,7-12,14-15H2,1H3/t25-/m1/s1
• InChIKey: JFKDOFUAOHBDJB-RUZDIDTESA-N
• XLogP: 4.36
• TPSA: 69.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(1R)-6-fluoro-1-[2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-6-methoxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?

The IUPAC name of 2,2-difluoro-3-[(1R)-6-fluoro-1-[2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-6-methoxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (CID 135277059) is 2,2-difluoro-3-[(1R)-6-fluoro-1-[2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-6-methoxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.

What is the SMILES notation for 2,2-difluoro-3-[(1R)-6-fluoro-1-[2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-6-methoxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?

The canonical SMILES for 2,2-difluoro-3-[(1R)-6-fluoro-1-[2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-6-methoxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is COc1ccc(OCCNCCCF)c(F)c1[C@@H]1c2[nH]c3ccc(F)cc3c2CCN1CC(F)(F)CO.

What is the InChIKey of 2,2-difluoro-3-[(1R)-6-fluoro-1-[2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-6-methoxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?

The InChIKey is JFKDOFUAOHBDJB-RUZDIDTESA-N. The full InChI is InChI=1S/C26H30F5N3O3/c1-36-20-5-6-21(37-12-10-32-9-2-8-27)23(29)22(20)25-24-17(7-11-34(25)14-26(30,31)15-35)18-13-16(28)3-4-19(18)33-24/h3-6,13,25,32-33,35H,2,7-12,14-15H2,1H3/t25-/m1/s1.

What are the key properties of 2,2-difluoro-3-[(1R)-6-fluoro-1-[2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-6-methoxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?

2,2-difluoro-3-[(1R)-6-fluoro-1-[2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-6-methoxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol has a molecular weight of 527.53 g/mol, XLogP of 4.36, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-3-[(1R)-6-fluoro-1-[2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-6-methoxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is sourced from PubChem (CID 135277059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).