(3R)-2-[[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-4-hydroxy-3-methylpentanoic acid

C23H23FN2O5 — CID 70852426

IUPAC(3R)-2-[[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-4-hydroxy-3-methylpentanoic acid
SMILESCC(O)[C@H](C)C(NCc1ccc2c(c1)CO/C2=C1/C(=O)Nc2ccc(F)cc21)C(=O)O
InChIInChI=1S/C23H23FN2O5/c1-11(12(2)27)20(23(29)30)25-9-13-3-5-16-14(7-13)10-31-21(16)19-17-8-15(24)4-6-18(17)26-22(19)28/h3-8,11-12,20,25,27H,9-10H2,1-2H3,(H,26,28)(H,29,30)/b21-19+/t11-,12?,20?/m0/s1
InChIKeySXNLKEPCRCUEMZ-NWPKRALDSA-N
MW426.44 g/mol
LogP2.74
Rot. Bonds6

About (3R)-2-[[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-4-hydroxy-3-methylpentanoic acid

(3R)-2-[[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-4-hydroxy-3-methylpentanoic acid (PubChem CID 70852426) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is (3R)-2-[[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-4-hydroxy-3-methylpentanoic acid.

Molecular Properties

Compound Name(3R)-2-[[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-4-hydroxy-3-methylpentanoic acid
PubChem CID70852426
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name(3R)-2-[[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-4-hydroxy-3-methylpentanoic acid
SMILESCC(O)[C@H](C)C(NCc1ccc2c(c1)CO/C2=C1/C(=O)Nc2ccc(F)cc21)C(=O)O
InChIInChI=1S/C23H23FN2O5/c1-11(12(2)27)20(23(29)30)25-9-13-3-5-16-14(7-13)10-31-21(16)19-17-8-15(24)4-6-18(17)26-22(19)28/h3-8,11-12,20,25,27H,9-10H2,1-2H3,(H,26,28)(H,29,30)/b21-19+/t11-,12?,20?/m0/s1
InChIKeySXNLKEPCRCUEMZ-NWPKRALDSA-N
XLogP2.74
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-4-hydroxy-3-methylpentanoic acid?
The IUPAC name of (3R)-2-[[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-4-hydroxy-3-methylpentanoic acid (CID 70852426) is (3R)-2-[[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-4-hydroxy-3-methylpentanoic acid.
What is the SMILES notation for (3R)-2-[[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-4-hydroxy-3-methylpentanoic acid?
The canonical SMILES for (3R)-2-[[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-4-hydroxy-3-methylpentanoic acid is CC(O)[C@H](C)C(NCc1ccc2c(c1)CO/C2=C1/C(=O)Nc2ccc(F)cc21)C(=O)O.
What is the InChIKey of (3R)-2-[[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-4-hydroxy-3-methylpentanoic acid?
The InChIKey is SXNLKEPCRCUEMZ-NWPKRALDSA-N. The full InChI is InChI=1S/C23H23FN2O5/c1-11(12(2)27)20(23(29)30)25-9-13-3-5-16-14(7-13)10-31-21(16)19-17-8-15(24)4-6-18(17)26-22(19)28/h3-8,11-12,20,25,27H,9-10H2,1-2H3,(H,26,28)(H,29,30)/b21-19+/t11-,12?,20?/m0/s1.
What are the key properties of (3R)-2-[[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-4-hydroxy-3-methylpentanoic acid?
(3R)-2-[[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-4-hydroxy-3-methylpentanoic acid has a molecular weight of 426.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-4-hydroxy-3-methylpentanoic acid is sourced from PubChem (CID 70852426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).