(E)-N-[2,3-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]indol-5-yl]but-2-enamide

C21H16N4O4 — CID 155542337

IUPAC(E)-N-[2,3-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]indol-5-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C21H16N4O4/c1-2-6-17(26)22-14-9-10-16-15(11-14)19(27)21(28)25(16)12-18-23-20(24-29-18)13-7-4-3-5-8-13/h2-11H,12H2,1H3,(H,22,26)/b6-2+
InChIKeyLFTBEFAJHPKXHT-QHHAFSJGSA-N
MW388.38 g/mol
LogP2.98
Rot. Bonds5

About (E)-N-[2,3-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]indol-5-yl]but-2-enamide

(E)-N-[2,3-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]indol-5-yl]but-2-enamide (PubChem CID 155542337) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is (E)-N-[2,3-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]indol-5-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2,3-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]indol-5-yl]but-2-enamide
PubChem CID155542337
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Name(E)-N-[2,3-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]indol-5-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C21H16N4O4/c1-2-6-17(26)22-14-9-10-16-15(11-14)19(27)21(28)25(16)12-18-23-20(24-29-18)13-7-4-3-5-8-13/h2-11H,12H2,1H3,(H,22,26)/b6-2+
InChIKeyLFTBEFAJHPKXHT-QHHAFSJGSA-N
XLogP2.98
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2,3-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]indol-5-yl]but-2-enamide?
The IUPAC name of (E)-N-[2,3-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]indol-5-yl]but-2-enamide (CID 155542337) is (E)-N-[2,3-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]indol-5-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[2,3-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]indol-5-yl]but-2-enamide?
The canonical SMILES for (E)-N-[2,3-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]indol-5-yl]but-2-enamide is C/C=C/C(=O)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1nc(-c2ccccc2)no1.
What is the InChIKey of (E)-N-[2,3-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]indol-5-yl]but-2-enamide?
The InChIKey is LFTBEFAJHPKXHT-QHHAFSJGSA-N. The full InChI is InChI=1S/C21H16N4O4/c1-2-6-17(26)22-14-9-10-16-15(11-14)19(27)21(28)25(16)12-18-23-20(24-29-18)13-7-4-3-5-8-13/h2-11H,12H2,1H3,(H,22,26)/b6-2+.
What are the key properties of (E)-N-[2,3-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]indol-5-yl]but-2-enamide?
(E)-N-[2,3-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]indol-5-yl]but-2-enamide has a molecular weight of 388.38 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2,3-dioxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]indol-5-yl]but-2-enamide is sourced from PubChem (CID 155542337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).