(1S,4S)-1-tert-butyl-5-[2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C28H30FN5O4 — CID 170551236

About (1S,4S)-1-tert-butyl-5-[2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-1-tert-butyl-5-[2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 170551236) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is (1S,4S)-1-tert-butyl-5-[2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4S)-1-tert-butyl-5-[2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 170551236
• Molecular Formula: C28H30FN5O4
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.23
• IUPAC Name: (1S,4S)-1-tert-butyl-5-[2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CC(C)(C)[C@]12C[C@@H](CN1C(=O)O)N(CCO/N=C1/C(c3c(O)[nH]c4ccc(F)cc34)=Nc3ccccc31)C2
• InChI: InChI=1S/C28H30FN5O4/c1-27(2,3)28-13-17(14-34(28)26(36)37)33(15-28)10-11-38-32-23-18-6-4-5-7-20(18)30-24(23)22-19-12-16(29)8-9-21(19)31-25(22)35/h4-9,12,17,31,35H,10-11,13-15H2,1-3H3,(H,36,37)/b32-23+/t17-,28+/m0/s1
• InChIKey: DOGAZHUQJJYNAB-DIZGMEBISA-N
• XLogP: 4.72
• TPSA: 113.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-tert-butyl-5-[2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of (1S,4S)-1-tert-butyl-5-[2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 170551236) is (1S,4S)-1-tert-butyl-5-[2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for (1S,4S)-1-tert-butyl-5-[2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for (1S,4S)-1-tert-butyl-5-[2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)[C@]12C[C@@H](CN1C(=O)O)N(CCO/N=C1/C(c3c(O)[nH]c4ccc(F)cc34)=Nc3ccccc31)C2.

What is the InChIKey of (1S,4S)-1-tert-butyl-5-[2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is DOGAZHUQJJYNAB-DIZGMEBISA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-27(2,3)28-13-17(14-34(28)26(36)37)33(15-28)10-11-38-32-23-18-6-4-5-7-20(18)30-24(23)22-19-12-16(29)8-9-21(19)31-25(22)35/h4-9,12,17,31,35H,10-11,13-15H2,1-3H3,(H,36,37)/b32-23+/t17-,28+/m0/s1.

What are the key properties of (1S,4S)-1-tert-butyl-5-[2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

(1S,4S)-1-tert-butyl-5-[2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 519.58 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S)-1-tert-butyl-5-[2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 170551236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).