ethyl (E)-3-(2-oxo-1,3-dihydroindol-3-yl)prop-2-enoate

C13H13NO3 — CID 174787391

IUPACethyl (E)-3-(2-oxo-1,3-dihydroindol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1C(=O)Nc2ccccc21
InChIInChI=1S/C13H13NO3/c1-2-17-12(15)8-7-10-9-5-3-4-6-11(9)14-13(10)16/h3-8,10H,2H2,1H3,(H,14,16)/b8-7+
InChIKeyRSXKWVJAOMUCPA-BQYQJAHWSA-N
MW231.25 g/mol
LogP1.84
Rot. Bonds3

About ethyl (E)-3-(2-oxo-1,3-dihydroindol-3-yl)prop-2-enoate

ethyl (E)-3-(2-oxo-1,3-dihydroindol-3-yl)prop-2-enoate (PubChem CID 174787391) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl (E)-3-(2-oxo-1,3-dihydroindol-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-oxo-1,3-dihydroindol-3-yl)prop-2-enoate
PubChem CID174787391
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl (E)-3-(2-oxo-1,3-dihydroindol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1C(=O)Nc2ccccc21
InChIInChI=1S/C13H13NO3/c1-2-17-12(15)8-7-10-9-5-3-4-6-11(9)14-13(10)16/h3-8,10H,2H2,1H3,(H,14,16)/b8-7+
InChIKeyRSXKWVJAOMUCPA-BQYQJAHWSA-N
XLogP1.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate
CID 19736666
ethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate
CID 67794495
diethyl 2-(2-oxo-1,3-dihydroindol-3-yl)propanedioate
CID 11460508
3-[(E)-2-phenylethenyl]-1,3-dihydroindol-2-one
CID 102010173
3-ethoxy-1,3-dihydroindol-2-one
CID 5206883
ethyl 2-oxo-3,4-dihydro-1H-quinazoline-4-carboxylate
CID 22956885
ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate
CID 102171774
ethyl (E)-3-[(1'R,3R)-2-oxospiro[1H-indole-3,5'-cyclohex-2-ene]-1'-yl]prop-2-enoate
CID 169232063
ethyl (Z)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347535
ethyl (E)-3-(2,2-diphenylcyclopropyl)prop-2-enoate
CID 14347536
ethyl (E)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347534
hydroxymethyl 3-(9H-fluoren-9-yl)prop-2-enoate
CID 139648482

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-oxo-1,3-dihydroindol-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-oxo-1,3-dihydroindol-3-yl)prop-2-enoate (CID 174787391) is ethyl (E)-3-(2-oxo-1,3-dihydroindol-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-oxo-1,3-dihydroindol-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-oxo-1,3-dihydroindol-3-yl)prop-2-enoate is CCOC(=O)/C=C/C1C(=O)Nc2ccccc21.
What is the InChIKey of ethyl (E)-3-(2-oxo-1,3-dihydroindol-3-yl)prop-2-enoate?
The InChIKey is RSXKWVJAOMUCPA-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-17-12(15)8-7-10-9-5-3-4-6-11(9)14-13(10)16/h3-8,10H,2H2,1H3,(H,14,16)/b8-7+.
What are the key properties of ethyl (E)-3-(2-oxo-1,3-dihydroindol-3-yl)prop-2-enoate?
ethyl (E)-3-(2-oxo-1,3-dihydroindol-3-yl)prop-2-enoate has a molecular weight of 231.25 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-oxo-1,3-dihydroindol-3-yl)prop-2-enoate is sourced from PubChem (CID 174787391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).