phenyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-(1H-indol-3-yl)propanoate

C26H24N2O4 — CID 6448997

IUPACphenyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(/C=C/c1ccco1)CCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccccc1
InChIInChI=1S/C26H24N2O4/c29-20(12-13-21-9-6-16-31-21)14-15-27-25(26(30)32-22-7-2-1-3-8-22)17-19-18-28-24-11-5-4-10-23(19)24/h1-13,16,18,25,27-28H,14-15,17H2/b13-12+/t25-/m0/s1
InChIKeyFDKNOAJBOXJREX-SDQWYYNMSA-N
MW428.49 g/mol
LogP4.54
Rot. Bonds10

About phenyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-(1H-indol-3-yl)propanoate

phenyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 6448997) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is phenyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namephenyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID6448997
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Namephenyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(/C=C/c1ccco1)CCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccccc1
InChIInChI=1S/C26H24N2O4/c29-20(12-13-21-9-6-16-31-21)14-15-27-25(26(30)32-22-7-2-1-3-8-22)17-19-18-28-24-11-5-4-10-23(19)24/h1-13,16,18,25,27-28H,14-15,17H2/b13-12+/t25-/m0/s1
InChIKeyFDKNOAJBOXJREX-SDQWYYNMSA-N
XLogP4.54
TPSA84.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of phenyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-(1H-indol-3-yl)propanoate (CID 6448997) is phenyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for phenyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for phenyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-(1H-indol-3-yl)propanoate is O=C(/C=C/c1ccco1)CCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is FDKNOAJBOXJREX-SDQWYYNMSA-N. The full InChI is InChI=1S/C26H24N2O4/c29-20(12-13-21-9-6-16-31-21)14-15-27-25(26(30)32-22-7-2-1-3-8-22)17-19-18-28-24-11-5-4-10-23(19)24/h1-13,16,18,25,27-28H,14-15,17H2/b13-12+/t25-/m0/s1.
What are the key properties of phenyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-(1H-indol-3-yl)propanoate?
phenyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 428.49 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 6448997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).