3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid

C28H36F2N4O3 — CID 135277047

About 3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid

3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid (PubChem CID 135277047) has the molecular formula C28H36F2N4O3 and a molecular weight of 514.62 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid
• PubChem CID: 135277047
• Molecular Formula: C28H36F2N4O3
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.28
• IUPAC Name: 3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid
• SMILES: Cc1c(OCCN(C)CCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C(C)CC(=O)O
• InChI: InChI=1S/C28H36F2N4O3/c1-17-14-21-20-8-5-6-9-23(20)32-26(21)27(34(17)18(2)15-24(35)36)25-19(3)28(31-16-22(25)30)37-13-12-33(4)11-7-10-29/h5-6,8-9,16-18,27,32H,7,10-15H2,1-4H3,(H,35,36)/t17-,18?,27-/m1/s1
• InChIKey: NJVNBIIYSTWWOU-VZIYBIKRSA-N
• XLogP: 4.88
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid?

The IUPAC name of 3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid (CID 135277047) is 3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid.

What is the SMILES notation for 3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid?

The canonical SMILES for 3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid is Cc1c(OCCN(C)CCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C(C)CC(=O)O.

What is the InChIKey of 3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid?

The InChIKey is NJVNBIIYSTWWOU-VZIYBIKRSA-N. The full InChI is InChI=1S/C28H36F2N4O3/c1-17-14-21-20-8-5-6-9-23(20)32-26(21)27(34(17)18(2)15-24(35)36)25-19(3)28(31-16-22(25)30)37-13-12-33(4)11-7-10-29/h5-6,8-9,16-18,27,32H,7,10-15H2,1-4H3,(H,35,36)/t17-,18?,27-/m1/s1.

What are the key properties of 3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid?

3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid has a molecular weight of 514.62 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid is sourced from PubChem (CID 135277047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).