2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid

C25H20FN3O4 — CID 165464929

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid (PubChem CID 165464929) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
• PubChem CID: 165464929
• Molecular Formula: C25H20FN3O4
• Molecular Weight: 445.45 g/mol
• Exact Mass: 445.14
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
• SMILES: O=C(NC(Cc1c[nH]c2ncc(F)cc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C25H20FN3O4/c26-15-10-20-14(11-27-23(20)28-12-15)9-22(24(30)31)29-25(32)33-13-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-8,10-12,21-22H,9,13H2,(H,27,28)(H,29,32)(H,30,31)
• InChIKey: ZJONGASJKHJEHG-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.45
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid (CID 165464929) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid is O=C(NC(Cc1c[nH]c2ncc(F)cc12)C(=O)O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?

The InChIKey is ZJONGASJKHJEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4/c26-15-10-20-14(11-27-23(20)28-12-15)9-22(24(30)31)29-25(32)33-13-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-8,10-12,21-22H,9,13H2,(H,27,28)(H,29,32)(H,30,31).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid has a molecular weight of 445.45 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid is sourced from PubChem (CID 165464929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).