ethyl 2-[5-[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]-3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate

C47H56N4O7 — CID 165392279

IUPACethyl 2-[5-[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]-3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=C2/C(=C/C=C3/N(C(C)C)c4ccccc4C3(C)C)CC/C2=C\C=C2\N(C(C)C)c3ccccc3C2(C)C)C(=O)N(CC(=O)OCC)C1=O
InChIInChI=1S/C47H56N4O7/c1-11-57-39(52)27-48-43(54)42(44(55)49(45(48)56)28-40(53)58-12-2)41-31(23-25-37-46(7,8)33-17-13-15-19-35(33)50(37)29(3)4)21-22-32(41)24-26-38-47(9,10)34-18-14-16-20-36(34)51(38)30(5)6/h13-20,23-26,29-30H,11-12,21-22,27-28H2,1-10H3/b31-23+,32-24+,37-25+,38-26+
InChIKeyFQBHDQTYWVFTBR-GLOXCRSOSA-N
MW788.99 g/mol
LogP8.03
Rot. Bonds10

About ethyl 2-[5-[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]-3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate

ethyl 2-[5-[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]-3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate (PubChem CID 165392279) has the molecular formula C47H56N4O7 and a molecular weight of 788.99 g/mol. Its IUPAC name is ethyl 2-[5-[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]-3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]-3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate
PubChem CID165392279
Molecular FormulaC47H56N4O7
Molecular Weight788.99 g/mol
Exact Mass788.41
IUPAC Nameethyl 2-[5-[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]-3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=C2/C(=C/C=C3/N(C(C)C)c4ccccc4C3(C)C)CC/C2=C\C=C2\N(C(C)C)c3ccccc3C2(C)C)C(=O)N(CC(=O)OCC)C1=O
InChIInChI=1S/C47H56N4O7/c1-11-57-39(52)27-48-43(54)42(44(55)49(45(48)56)28-40(53)58-12-2)41-31(23-25-37-46(7,8)33-17-13-15-19-35(33)50(37)29(3)4)21-22-32(41)24-26-38-47(9,10)34-18-14-16-20-36(34)51(38)30(5)6/h13-20,23-26,29-30H,11-12,21-22,27-28H2,1-10H3/b31-23+,32-24+,37-25+,38-26+
InChIKeyFQBHDQTYWVFTBR-GLOXCRSOSA-N
XLogP8.03
TPSA116.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.99
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 2-[5-[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]-3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate with MolForge

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Related Compounds

2-[(2E)-2-[(2E)-2-[(3E)-2-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonate
CID 58650757
[2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 123769946
ethyl 2-[3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 2898105
ethyl 2-[3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 3147824
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
ethyl 2-[2-[[(3Z)-3-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetate
CID 59449444
ethyl 2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetate
CID 15096137
5-[(2E,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 90161914
(5Z)-5-[(2Z)-2-[1-[4-(ethenoxymethoxy)butyl]-3,3-dimethylindol-2-ylidene]ethylidene]-1-(2-ethylhexyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 89220615
ethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 2930270
[(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-(4-ethoxycarbonylphenyl)-methylsulfonylazanium
CID 143373381
(2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
CID 177495914

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]-3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]-3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate (CID 165392279) is ethyl 2-[5-[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]-3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]-3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]-3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate is CCOC(=O)CN1C(=O)C(=C2/C(=C/C=C3/N(C(C)C)c4ccccc4C3(C)C)CC/C2=C\C=C2\N(C(C)C)c3ccccc3C2(C)C)C(=O)N(CC(=O)OCC)C1=O.
What is the InChIKey of ethyl 2-[5-[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]-3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate?
The InChIKey is FQBHDQTYWVFTBR-GLOXCRSOSA-N. The full InChI is InChI=1S/C47H56N4O7/c1-11-57-39(52)27-48-43(54)42(44(55)49(45(48)56)28-40(53)58-12-2)41-31(23-25-37-46(7,8)33-17-13-15-19-35(33)50(37)29(3)4)21-22-32(41)24-26-38-47(9,10)34-18-14-16-20-36(34)51(38)30(5)6/h13-20,23-26,29-30H,11-12,21-22,27-28H2,1-10H3/b31-23+,32-24+,37-25+,38-26+.
What are the key properties of ethyl 2-[5-[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]-3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate?
ethyl 2-[5-[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]-3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate has a molecular weight of 788.99 g/mol, XLogP of 8.03, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]-3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate is sourced from PubChem (CID 165392279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).