3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(trideuteriomethyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid

C29H37F2N3O3 — CID 135343775

About 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(trideuteriomethyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid

3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(trideuteriomethyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid (PubChem CID 135343775) has the molecular formula C29H37F2N3O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(trideuteriomethyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(trideuteriomethyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
• PubChem CID: 135343775
• Molecular Formula: C29H37F2N3O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.30
• IUPAC Name: 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(trideuteriomethyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
• SMILES: [2H]C([2H])([2H])N(CCCF)CCOc1ccc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)C(=O)O)c1C
• InChI: InChI=1S/C29H37F2N3O3/c1-18(29(35)36)17-34-19(2)16-22-21-8-5-6-9-24(21)32-27(22)28(34)26-20(3)25(11-10-23(26)31)37-15-14-33(4)13-7-12-30/h5-6,8-11,18-19,28,32H,7,12-17H2,1-4H3,(H,35,36)/t18?,19-,28-/m1/s1/i4D3
• InChIKey: OUWDZJIZWQEYKX-IDMTZTSISA-N
• XLogP: 5.34
• TPSA: 68.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(trideuteriomethyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?

The IUPAC name of 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(trideuteriomethyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid (CID 135343775) is 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(trideuteriomethyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(trideuteriomethyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?

The canonical SMILES for 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(trideuteriomethyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid is [2H]C([2H])([2H])N(CCCF)CCOc1ccc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)C(=O)O)c1C.

What is the InChIKey of 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(trideuteriomethyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?

The InChIKey is OUWDZJIZWQEYKX-IDMTZTSISA-N. The full InChI is InChI=1S/C29H37F2N3O3/c1-18(29(35)36)17-34-19(2)16-22-21-8-5-6-9-24(21)32-27(22)28(34)26-20(3)25(11-10-23(26)31)37-15-14-33(4)13-7-12-30/h5-6,8-11,18-19,28,32H,7,12-17H2,1-4H3,(H,35,36)/t18?,19-,28-/m1/s1/i4D3.

What are the key properties of 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(trideuteriomethyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?

3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(trideuteriomethyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid has a molecular weight of 516.65 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(trideuteriomethyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 135343775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).