[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-bis(trideuteriomethyl)-1H-pyrrole-3-carbonyl]carbamoyl] 2-aminopropanoate

C26H32FN5O5 — CID 56641952

About [2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-bis(trideuteriomethyl)-1H-pyrrole-3-carbonyl]carbamoyl] 2-aminopropanoate

[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-bis(trideuteriomethyl)-1H-pyrrole-3-carbonyl]carbamoyl] 2-aminopropanoate (PubChem CID 56641952) has the molecular formula C26H32FN5O5 and a molecular weight of 519.61 g/mol. Its IUPAC name is [2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-bis(trideuteriomethyl)-1H-pyrrole-3-carbonyl]carbamoyl] 2-aminopropanoate.

Molecular Properties

• Compound Name: [2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-bis(trideuteriomethyl)-1H-pyrrole-3-carbonyl]carbamoyl] 2-aminopropanoate
• PubChem CID: 56641952
• Molecular Formula: C26H32FN5O5
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.28
• IUPAC Name: [2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-bis(trideuteriomethyl)-1H-pyrrole-3-carbonyl]carbamoyl] 2-aminopropanoate
• SMILES: [2H]C([2H])([2H])c1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C([2H])([2H])[2H])c1C(=O)N(CCN(CC)CC)C(=O)OC(=O)C(C)N
• InChI: InChI=1S/C26H32FN5O5/c1-6-31(7-2)10-11-32(26(36)37-25(35)15(4)28)24(34)22-14(3)21(29-16(22)5)13-19-18-12-17(27)8-9-20(18)30-23(19)33/h8-9,12-13,15,29H,6-7,10-11,28H2,1-5H3,(H,30,33)/b19-13-/i3D3,5D3
• InChIKey: IBOSHDVFENUARI-XNHBDBFNSA-N
• XLogP: 3.06
• TPSA: 137.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-bis(trideuteriomethyl)-1H-pyrrole-3-carbonyl]carbamoyl] 2-aminopropanoate?

The IUPAC name of [2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-bis(trideuteriomethyl)-1H-pyrrole-3-carbonyl]carbamoyl] 2-aminopropanoate (CID 56641952) is [2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-bis(trideuteriomethyl)-1H-pyrrole-3-carbonyl]carbamoyl] 2-aminopropanoate.

What is the SMILES notation for [2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-bis(trideuteriomethyl)-1H-pyrrole-3-carbonyl]carbamoyl] 2-aminopropanoate?

The canonical SMILES for [2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-bis(trideuteriomethyl)-1H-pyrrole-3-carbonyl]carbamoyl] 2-aminopropanoate is [2H]C([2H])([2H])c1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C([2H])([2H])[2H])c1C(=O)N(CCN(CC)CC)C(=O)OC(=O)C(C)N.

What is the InChIKey of [2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-bis(trideuteriomethyl)-1H-pyrrole-3-carbonyl]carbamoyl] 2-aminopropanoate?

The InChIKey is IBOSHDVFENUARI-XNHBDBFNSA-N. The full InChI is InChI=1S/C26H32FN5O5/c1-6-31(7-2)10-11-32(26(36)37-25(35)15(4)28)24(34)22-14(3)21(29-16(22)5)13-19-18-12-17(27)8-9-20(18)30-23(19)33/h8-9,12-13,15,29H,6-7,10-11,28H2,1-5H3,(H,30,33)/b19-13-/i3D3,5D3.

What are the key properties of [2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-bis(trideuteriomethyl)-1H-pyrrole-3-carbonyl]carbamoyl] 2-aminopropanoate?

[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-bis(trideuteriomethyl)-1H-pyrrole-3-carbonyl]carbamoyl] 2-aminopropanoate has a molecular weight of 519.61 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-bis(trideuteriomethyl)-1H-pyrrole-3-carbonyl]carbamoyl] 2-aminopropanoate is sourced from PubChem (CID 56641952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).