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

C28H35F2N3O3 — CID 135263639

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

3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid (PubChem CID 135263639) has the molecular formula C28H35F2N3O3 and a molecular weight of 499.60 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid
• PubChem CID: 135263639
• Molecular Formula: C28H35F2N3O3
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.26
• IUPAC Name: 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid
• SMILES: Cc1c(OCCN(C)CCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CCC(=O)O
• InChI: InChI=1S/C28H35F2N3O3/c1-18-17-21-20-7-4-5-8-23(20)31-27(21)28(33(18)14-11-25(34)35)26-19(2)24(10-9-22(26)30)36-16-15-32(3)13-6-12-29/h4-5,7-10,18,28,31H,6,11-17H2,1-3H3,(H,34,35)/t18-,28-/m1/s1
• InChIKey: WNTDRVMVVUOUGW-KWMCUTETSA-N
• XLogP: 5.10
• TPSA: 68.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	5.10
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(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid?

The IUPAC name of 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid (CID 135263639) is 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid.

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

The canonical SMILES for 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid is Cc1c(OCCN(C)CCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CCC(=O)O.

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

The InChIKey is WNTDRVMVVUOUGW-KWMCUTETSA-N. The full InChI is InChI=1S/C28H35F2N3O3/c1-18-17-21-20-7-4-5-8-23(20)31-27(21)28(33(18)14-11-25(34)35)26-19(2)24(10-9-22(26)30)36-16-15-32(3)13-6-12-29/h4-5,7-10,18,28,31H,6,11-17H2,1-3H3,(H,34,35)/t18-,28-/m1/s1.

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

3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid has a molecular weight of 499.60 g/mol, XLogP of 5.10, 11 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(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid is sourced from PubChem (CID 135263639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).