[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

C20H14ClNO6 — CID 8673961

IUPAC[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C1Cc2cc(C(=O)COC(=O)/C=C/c3cc(Cl)c4c(c3)OCO4)ccc2N1
InChIInChI=1S/C20H14ClNO6/c21-14-5-11(6-17-20(14)28-10-27-17)1-4-19(25)26-9-16(23)12-2-3-15-13(7-12)8-18(24)22-15/h1-7H,8-10H2,(H,22,24)/b4-1+
InChIKeyZSTPIFKEAJKOJC-DAFODLJHSA-N
MW399.79 g/mol
LogP3.00
Rot. Bonds5

About [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 8673961) has the molecular formula C20H14ClNO6 and a molecular weight of 399.79 g/mol. Its IUPAC name is [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID8673961
Molecular FormulaC20H14ClNO6
Molecular Weight399.79 g/mol
Exact Mass399.05
IUPAC Name[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C1Cc2cc(C(=O)COC(=O)/C=C/c3cc(Cl)c4c(c3)OCO4)ccc2N1
InChIInChI=1S/C20H14ClNO6/c21-14-5-11(6-17-20(14)28-10-27-17)1-4-19(25)26-9-16(23)12-2-3-15-13(7-12)8-18(24)22-15/h1-7H,8-10H2,(H,22,24)/b4-1+
InChIKeyZSTPIFKEAJKOJC-DAFODLJHSA-N
XLogP3.00
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8674005
phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660952
[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 8835401
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673995
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660962
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632956
[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] 2,4-dichlorobenzoate
CID 9487869
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 9338353
(3-methyloxetan-3-yl)methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 72684841
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660917
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660874
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660916

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 8673961) is [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is O=C1Cc2cc(C(=O)COC(=O)/C=C/c3cc(Cl)c4c(c3)OCO4)ccc2N1.
What is the InChIKey of [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is ZSTPIFKEAJKOJC-DAFODLJHSA-N. The full InChI is InChI=1S/C20H14ClNO6/c21-14-5-11(6-17-20(14)28-10-27-17)1-4-19(25)26-9-16(23)12-2-3-15-13(7-12)8-18(24)22-15/h1-7H,8-10H2,(H,22,24)/b4-1+.
What are the key properties of [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 399.79 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 8673961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).