2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]propanoic acid

C33H27FN2O5 — CID 170881958

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]propanoic acid (PubChem CID 170881958) has the molecular formula C33H27FN2O5 and a molecular weight of 550.59 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]propanoic acid
• PubChem CID: 170881958
• Molecular Formula: C33H27FN2O5
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.19
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]propanoic acid
• SMILES: Cn1c(Oc2ccc(F)cc2)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21
• InChI: InChI=1S/C33H27FN2O5/c1-36-30-13-7-6-12-26(30)27(31(36)41-21-16-14-20(34)15-17-21)18-29(32(37)38)35-33(39)40-19-28-24-10-4-2-8-22(24)23-9-3-5-11-25(23)28/h2-17,28-29H,18-19H2,1H3,(H,35,39)(H,37,38)
• InChIKey: YPAHQRTUDQGQKU-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 89.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]propanoic acid (CID 170881958) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]propanoic acid is Cn1c(Oc2ccc(F)cc2)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]propanoic acid?

The InChIKey is YPAHQRTUDQGQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN2O5/c1-36-30-13-7-6-12-26(30)27(31(36)41-21-16-14-20(34)15-17-21)18-29(32(37)38)35-33(39)40-19-28-24-10-4-2-8-22(24)23-9-3-5-11-25(23)28/h2-17,28-29H,18-19H2,1H3,(H,35,39)(H,37,38).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]propanoic acid has a molecular weight of 550.59 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]propanoic acid is sourced from PubChem (CID 170881958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).