ethyl 3-[2-[(Z)-[6-(4-hydroxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate

C28H26N2O5 — CID 46846542

IUPACethyl 3-[2-[(Z)-[6-(4-hydroxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
SMILESCCOC(=O)CCc1c(/C=C2\C(=O)Nc3cc(-c4ccc(O)cc4)ccc32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C28H26N2O5/c1-2-35-26(33)13-12-20-24(29-22-4-3-5-25(32)27(20)22)15-21-19-11-8-17(14-23(19)30-28(21)34)16-6-9-18(31)10-7-16/h6-11,14-15,29,31H,2-5,12-13H2,1H3,(H,30,34)/b21-15-
InChIKeyUGLSIZZHWXSLPS-QNGOZBTKSA-N
MW470.53 g/mol
LogP4.89
Rot. Bonds6

About ethyl 3-[2-[(Z)-[6-(4-hydroxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate

ethyl 3-[2-[(Z)-[6-(4-hydroxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate (PubChem CID 46846542) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is ethyl 3-[2-[(Z)-[6-(4-hydroxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(Z)-[6-(4-hydroxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
PubChem CID46846542
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Nameethyl 3-[2-[(Z)-[6-(4-hydroxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
SMILESCCOC(=O)CCc1c(/C=C2\C(=O)Nc3cc(-c4ccc(O)cc4)ccc32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C28H26N2O5/c1-2-35-26(33)13-12-20-24(29-22-4-3-5-25(32)27(20)22)15-21-19-11-8-17(14-23(19)30-28(21)34)16-6-9-18(31)10-7-16/h6-11,14-15,29,31H,2-5,12-13H2,1H3,(H,30,34)/b21-15-
InChIKeyUGLSIZZHWXSLPS-QNGOZBTKSA-N
XLogP4.89
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(Z)-[6-(4-hydroxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate?
The IUPAC name of ethyl 3-[2-[(Z)-[6-(4-hydroxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate (CID 46846542) is ethyl 3-[2-[(Z)-[6-(4-hydroxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(Z)-[6-(4-hydroxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[(Z)-[6-(4-hydroxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate is CCOC(=O)CCc1c(/C=C2\C(=O)Nc3cc(-c4ccc(O)cc4)ccc32)[nH]c2c1C(=O)CCC2.
What is the InChIKey of ethyl 3-[2-[(Z)-[6-(4-hydroxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate?
The InChIKey is UGLSIZZHWXSLPS-QNGOZBTKSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-2-35-26(33)13-12-20-24(29-22-4-3-5-25(32)27(20)22)15-21-19-11-8-17(14-23(19)30-28(21)34)16-6-9-18(31)10-7-16/h6-11,14-15,29,31H,2-5,12-13H2,1H3,(H,30,34)/b21-15-.
What are the key properties of ethyl 3-[2-[(Z)-[6-(4-hydroxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate?
ethyl 3-[2-[(Z)-[6-(4-hydroxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate has a molecular weight of 470.53 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(Z)-[6-(4-hydroxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate is sourced from PubChem (CID 46846542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).