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

C56H50N4O10 — CID 173111357

IUPACethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-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(OC(=O)CCc5c(/C=C6\C(=O)Nc7ccc(-c8ccc(OC)c(OC)c8)cc76)[nH]c6c5C(=O)CCC6)cc4)ccc32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C56H50N4O10/c1-4-69-51(63)23-19-36-45(57-42-7-5-9-47(61)53(36)42)28-39-35-18-13-32(26-44(35)60-55(39)65)30-11-16-34(17-12-30)70-52(64)24-20-37-46(58-43-8-6-10-48(62)54(37)43)29-40-38-25-31(14-21-41(38)59-56(40)66)33-15-22-49(67-2)50(27-33)68-3/h11-18,21-22,25-29,57-58H,4-10,19-20,23-24H2,1-3H3,(H,59,66)(H,60,65)/b39-28-,40-29-
InChIKeyUCOUQGBVPIUEOH-KYXNYYCHSA-N
MW939.03 g/mol
LogP9.75
Rot. Bonds14

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

ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate (PubChem CID 173111357) has the molecular formula C56H50N4O10 and a molecular weight of 939.03 g/mol. Its IUPAC name is ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-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-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
PubChem CID173111357
Molecular FormulaC56H50N4O10
Molecular Weight939.03 g/mol
Exact Mass938.35
IUPAC Nameethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-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(OC(=O)CCc5c(/C=C6\C(=O)Nc7ccc(-c8ccc(OC)c(OC)c8)cc76)[nH]c6c5C(=O)CCC6)cc4)ccc32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C56H50N4O10/c1-4-69-51(63)23-19-36-45(57-42-7-5-9-47(61)53(36)42)28-39-35-18-13-32(26-44(35)60-55(39)65)30-11-16-34(17-12-30)70-52(64)24-20-37-46(58-43-8-6-10-48(62)54(37)43)29-40-38-25-31(14-21-41(38)59-56(40)66)33-15-22-49(67-2)50(27-33)68-3/h11-18,21-22,25-29,57-58H,4-10,19-20,23-24H2,1-3H3,(H,59,66)(H,60,65)/b39-28-,40-29-
InChIKeyUCOUQGBVPIUEOH-KYXNYYCHSA-N
XLogP9.75
TPSA194.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.03
LogP ≤ 59.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-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-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate (CID 173111357) is ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-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-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-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-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-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(OC(=O)CCc5c(/C=C6\C(=O)Nc7ccc(-c8ccc(OC)c(OC)c8)cc76)[nH]c6c5C(=O)CCC6)cc4)ccc32)[nH]c2c1C(=O)CCC2.
What is the InChIKey of ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate?
The InChIKey is UCOUQGBVPIUEOH-KYXNYYCHSA-N. The full InChI is InChI=1S/C56H50N4O10/c1-4-69-51(63)23-19-36-45(57-42-7-5-9-47(61)53(36)42)28-39-35-18-13-32(26-44(35)60-55(39)65)30-11-16-34(17-12-30)70-52(64)24-20-37-46(58-43-8-6-10-48(62)54(37)43)29-40-38-25-31(14-21-41(38)59-56(40)66)33-15-22-49(67-2)50(27-33)68-3/h11-18,21-22,25-29,57-58H,4-10,19-20,23-24H2,1-3H3,(H,59,66)(H,60,65)/b39-28-,40-29-.
What are the key properties of ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate?
ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate has a molecular weight of 939.03 g/mol, XLogP of 9.75, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate is sourced from PubChem (CID 173111357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).