tert-butyl 5-(1-ethoxy-1-oxopentan-2-yl)-2,3-dioxoindole-1-carboxylate;ethyl 2-(2,3-dioxo-1H-indol-5-yl)pentanoate

C35H42N2O10 — CID 161364053

IUPACtert-butyl 5-(1-ethoxy-1-oxopentan-2-yl)-2,3-dioxoindole-1-carboxylate;ethyl 2-(2,3-dioxo-1H-indol-5-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1ccc2c(c1)C(=O)C(=O)N2.CCCC(C(=O)OCC)c1ccc2c(c1)C(=O)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H25NO6.C15H17NO4/c1-6-8-13(18(24)26-7-2)12-9-10-15-14(11-12)16(22)17(23)21(15)19(25)27-20(3,4)5;1-3-5-10(15(19)20-4-2)9-6-7-12-11(8-9)13(17)14(18)16-12/h9-11,13H,6-8H2,1-5H3;6-8,10H,3-5H2,1-2H3,(H,16,17,18)
InChIKeyVPOPYYWTIVJAKX-UHFFFAOYSA-N
MW650.73 g/mol
LogP5.87
Rot. Bonds10

About tert-butyl 5-(1-ethoxy-1-oxopentan-2-yl)-2,3-dioxoindole-1-carboxylate;ethyl 2-(2,3-dioxo-1H-indol-5-yl)pentanoate

tert-butyl 5-(1-ethoxy-1-oxopentan-2-yl)-2,3-dioxoindole-1-carboxylate;ethyl 2-(2,3-dioxo-1H-indol-5-yl)pentanoate (PubChem CID 161364053) has the molecular formula C35H42N2O10 and a molecular weight of 650.73 g/mol. Its IUPAC name is tert-butyl 5-(1-ethoxy-1-oxopentan-2-yl)-2,3-dioxoindole-1-carboxylate;ethyl 2-(2,3-dioxo-1H-indol-5-yl)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-(1-ethoxy-1-oxopentan-2-yl)-2,3-dioxoindole-1-carboxylate;ethyl 2-(2,3-dioxo-1H-indol-5-yl)pentanoate
PubChem CID161364053
Molecular FormulaC35H42N2O10
Molecular Weight650.73 g/mol
Exact Mass650.28
IUPAC Nametert-butyl 5-(1-ethoxy-1-oxopentan-2-yl)-2,3-dioxoindole-1-carboxylate;ethyl 2-(2,3-dioxo-1H-indol-5-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1ccc2c(c1)C(=O)C(=O)N2.CCCC(C(=O)OCC)c1ccc2c(c1)C(=O)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H25NO6.C15H17NO4/c1-6-8-13(18(24)26-7-2)12-9-10-15-14(11-12)16(22)17(23)21(15)19(25)27-20(3,4)5;1-3-5-10(15(19)20-4-2)9-6-7-12-11(8-9)13(17)14(18)16-12/h9-11,13H,6-8H2,1-5H3;6-8,10H,3-5H2,1-2H3,(H,16,17,18)
InChIKeyVPOPYYWTIVJAKX-UHFFFAOYSA-N
XLogP5.87
TPSA162.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-ethoxy-1-oxopentan-2-yl)-2,3-dioxoindole-1-carboxylate;ethyl 2-(2,3-dioxo-1H-indol-5-yl)pentanoate?
The IUPAC name of tert-butyl 5-(1-ethoxy-1-oxopentan-2-yl)-2,3-dioxoindole-1-carboxylate;ethyl 2-(2,3-dioxo-1H-indol-5-yl)pentanoate (CID 161364053) is tert-butyl 5-(1-ethoxy-1-oxopentan-2-yl)-2,3-dioxoindole-1-carboxylate;ethyl 2-(2,3-dioxo-1H-indol-5-yl)pentanoate.
What is the SMILES notation for tert-butyl 5-(1-ethoxy-1-oxopentan-2-yl)-2,3-dioxoindole-1-carboxylate;ethyl 2-(2,3-dioxo-1H-indol-5-yl)pentanoate?
The canonical SMILES for tert-butyl 5-(1-ethoxy-1-oxopentan-2-yl)-2,3-dioxoindole-1-carboxylate;ethyl 2-(2,3-dioxo-1H-indol-5-yl)pentanoate is CCCC(C(=O)OCC)c1ccc2c(c1)C(=O)C(=O)N2.CCCC(C(=O)OCC)c1ccc2c(c1)C(=O)C(=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(1-ethoxy-1-oxopentan-2-yl)-2,3-dioxoindole-1-carboxylate;ethyl 2-(2,3-dioxo-1H-indol-5-yl)pentanoate?
The InChIKey is VPOPYYWTIVJAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6.C15H17NO4/c1-6-8-13(18(24)26-7-2)12-9-10-15-14(11-12)16(22)17(23)21(15)19(25)27-20(3,4)5;1-3-5-10(15(19)20-4-2)9-6-7-12-11(8-9)13(17)14(18)16-12/h9-11,13H,6-8H2,1-5H3;6-8,10H,3-5H2,1-2H3,(H,16,17,18).
What are the key properties of tert-butyl 5-(1-ethoxy-1-oxopentan-2-yl)-2,3-dioxoindole-1-carboxylate;ethyl 2-(2,3-dioxo-1H-indol-5-yl)pentanoate?
tert-butyl 5-(1-ethoxy-1-oxopentan-2-yl)-2,3-dioxoindole-1-carboxylate;ethyl 2-(2,3-dioxo-1H-indol-5-yl)pentanoate has a molecular weight of 650.73 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1-ethoxy-1-oxopentan-2-yl)-2,3-dioxoindole-1-carboxylate;ethyl 2-(2,3-dioxo-1H-indol-5-yl)pentanoate is sourced from PubChem (CID 161364053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).