Methyl (2R)-3-[1-[3-[2-(3,3-difluoropropylamino)ethoxy]-6-fluoro-2-methylphenyl]-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate

C₂₈H₃₃F₄N₃O₃ — CID 135277042

About Methyl (2R)-3-[1-[3-[2-(3,3-difluoropropylamino)ethoxy]-6-fluoro-2-methylphenyl]-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate

Methyl (2R)-3-[1-[3-[2-(3,3-difluoropropylamino)ethoxy]-6-fluoro-2-methylphenyl]-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate (PubChem CID 135277042) has the molecular formula C₂₈H₃₃F₄N₃O₃ and a molecular weight of 535.58 g/mol. Its IUPAC name is methyl (2R)-3-[1-[3-[2-(3,3-difluoropropylamino)ethoxy]-6-fluoro-2-methylphenyl]-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: Methyl (2R)-3-[1-[3-[2-(3,3-difluoropropylamino)ethoxy]-6-fluoro-2-methylphenyl]-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
• PubChem CID: 135277042
• Molecular Formula: C₂₈H₃₃F₄N₃O₃
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.25
• IUPAC Name: methyl (2R)-3-[1-[3-[2-(3,3-difluoropropylamino)ethoxy]-6-fluoro-2-methylphenyl]-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
• SMILES: COC(=O)[C@H](C)CN1CCc2c([nH]c3ccc(F)cc23)C1c1c(F)ccc(OCCNCCC(F)F)c1C
• InChI: InChI=1S/C28H33F4N3O3/c1-16(28(36)37-3)15-35-12-9-19-20-14-18(29)4-6-22(20)34-26(19)27(35)25-17(2)23(7-5-21(25)30)38-13-11-33-10-8-24(31)32/h4-7,14,16,24,27,33-34H,8-13,15H2,1-3H3/t16-,27?/m1/s1
• InChIKey: IBJDUACNDBJMSV-DKEDTHNGSA-N
• XLogP: 5.13
• TPSA: 66.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
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 Methyl (2R)-3-[1-[3-[2-(3,3-difluoropropylamino)ethoxy]-6-fluoro-2-methylphenyl]-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?

The IUPAC name of Methyl (2R)-3-[1-[3-[2-(3,3-difluoropropylamino)ethoxy]-6-fluoro-2-methylphenyl]-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate (CID 135277042) is methyl (2R)-3-[1-[3-[2-(3,3-difluoropropylamino)ethoxy]-6-fluoro-2-methylphenyl]-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate.

What is the SMILES notation for Methyl (2R)-3-[1-[3-[2-(3,3-difluoropropylamino)ethoxy]-6-fluoro-2-methylphenyl]-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?

The canonical SMILES for Methyl (2R)-3-[1-[3-[2-(3,3-difluoropropylamino)ethoxy]-6-fluoro-2-methylphenyl]-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate is COC(=O)[C@H](C)CN1CCc2c([nH]c3ccc(F)cc23)C1c1c(F)ccc(OCCNCCC(F)F)c1C.

What is the InChIKey of Methyl (2R)-3-[1-[3-[2-(3,3-difluoropropylamino)ethoxy]-6-fluoro-2-methylphenyl]-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?

The InChIKey is IBJDUACNDBJMSV-DKEDTHNGSA-N. The full InChI is InChI=1S/C28H33F4N3O3/c1-16(28(36)37-3)15-35-12-9-19-20-14-18(29)4-6-22(20)34-26(19)27(35)25-17(2)23(7-5-21(25)30)38-13-11-33-10-8-24(31)32/h4-7,14,16,24,27,33-34H,8-13,15H2,1-3H3/t16-,27?/m1/s1.

What are the key properties of Methyl (2R)-3-[1-[3-[2-(3,3-difluoropropylamino)ethoxy]-6-fluoro-2-methylphenyl]-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?

Methyl (2R)-3-[1-[3-[2-(3,3-difluoropropylamino)ethoxy]-6-fluoro-2-methylphenyl]-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate has a molecular weight of 535.58 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2R)-3-[1-[3-[2-(3,3-difluoropropylamino)ethoxy]-6-fluoro-2-methylphenyl]-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate is sourced from PubChem (CID 135277042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135277042 — identifiers, structure, computed properties (public domain)

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