ethyl (Z)-2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5-phenylpent-2-en-4-ynoate

C22H19NO4 — CID 134853623

IUPACethyl (Z)-2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5-phenylpent-2-en-4-ynoate
SMILESCCOC(=O)/C(=C\C#Cc1ccccc1)C1(O)C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H19NO4/c1-3-27-20(24)18(14-9-12-16-10-5-4-6-11-16)22(26)17-13-7-8-15-19(17)23(2)21(22)25/h4-8,10-11,13-15,26H,3H2,1-2H3/b18-14+
InChIKeyVYDQNPQOUYSTJI-NBVRZTHBSA-N
MW361.40 g/mol
LogP2.39
Rot. Bonds3

About ethyl (Z)-2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5-phenylpent-2-en-4-ynoate

ethyl (Z)-2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5-phenylpent-2-en-4-ynoate (PubChem CID 134853623) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl (Z)-2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5-phenylpent-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl (Z)-2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5-phenylpent-2-en-4-ynoate
PubChem CID134853623
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Nameethyl (Z)-2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5-phenylpent-2-en-4-ynoate
SMILESCCOC(=O)/C(=C\C#Cc1ccccc1)C1(O)C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H19NO4/c1-3-27-20(24)18(14-9-12-16-10-5-4-6-11-16)22(26)17-13-7-8-15-19(17)23(2)21(22)25/h4-8,10-11,13-15,26H,3H2,1-2H3/b18-14+
InChIKeyVYDQNPQOUYSTJI-NBVRZTHBSA-N
XLogP2.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5-phenylpent-2-en-4-ynoate?
The IUPAC name of ethyl (Z)-2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5-phenylpent-2-en-4-ynoate (CID 134853623) is ethyl (Z)-2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5-phenylpent-2-en-4-ynoate.
What is the SMILES notation for ethyl (Z)-2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5-phenylpent-2-en-4-ynoate?
The canonical SMILES for ethyl (Z)-2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5-phenylpent-2-en-4-ynoate is CCOC(=O)/C(=C\C#Cc1ccccc1)C1(O)C(=O)N(C)c2ccccc21.
What is the InChIKey of ethyl (Z)-2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5-phenylpent-2-en-4-ynoate?
The InChIKey is VYDQNPQOUYSTJI-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H19NO4/c1-3-27-20(24)18(14-9-12-16-10-5-4-6-11-16)22(26)17-13-7-8-15-19(17)23(2)21(22)25/h4-8,10-11,13-15,26H,3H2,1-2H3/b18-14+.
What are the key properties of ethyl (Z)-2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5-phenylpent-2-en-4-ynoate?
ethyl (Z)-2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5-phenylpent-2-en-4-ynoate has a molecular weight of 361.40 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5-phenylpent-2-en-4-ynoate is sourced from PubChem (CID 134853623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).