methyl 3-(2,3-dioxo-1H-indol-6-yl)prop-2-enoate

C12H9NO4 — CID 169479545

IUPACmethyl 3-(2,3-dioxo-1H-indol-6-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)NC(=O)C2=O
InChIInChI=1S/C12H9NO4/c1-17-10(14)5-3-7-2-4-8-9(6-7)13-12(16)11(8)15/h2-6H,1H3,(H,13,15,16)
InChIKeyFMEADDVMYPWRSX-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.01
Rot. Bonds2

About methyl 3-(2,3-dioxo-1H-indol-6-yl)prop-2-enoate

methyl 3-(2,3-dioxo-1H-indol-6-yl)prop-2-enoate (PubChem CID 169479545) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is methyl 3-(2,3-dioxo-1H-indol-6-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dioxo-1H-indol-6-yl)prop-2-enoate
PubChem CID169479545
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Namemethyl 3-(2,3-dioxo-1H-indol-6-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)NC(=O)C2=O
InChIInChI=1S/C12H9NO4/c1-17-10(14)5-3-7-2-4-8-9(6-7)13-12(16)11(8)15/h2-6H,1H3,(H,13,15,16)
InChIKeyFMEADDVMYPWRSX-UHFFFAOYSA-N
XLogP1.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(methylamino)prop-1-enyl]-1H-indole-2,3-dione
CID 169474313
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate
CID 169479515
methyl (E)-3-[7-[(E)-3-methoxy-3-oxoprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoate
CID 19261502
6-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione
CID 169455910
methyl 3-(9-chloro-3-methyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)prop-2-enoate
CID 91015876
methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54338609
methyl 3-(3-sulfanylphenyl)prop-2-enoate
CID 169478627
methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate
CID 169479108
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate
CID 169480926
methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate
CID 12641155

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dioxo-1H-indol-6-yl)prop-2-enoate?
The IUPAC name of methyl 3-(2,3-dioxo-1H-indol-6-yl)prop-2-enoate (CID 169479545) is methyl 3-(2,3-dioxo-1H-indol-6-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2,3-dioxo-1H-indol-6-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(2,3-dioxo-1H-indol-6-yl)prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)NC(=O)C2=O.
What is the InChIKey of methyl 3-(2,3-dioxo-1H-indol-6-yl)prop-2-enoate?
The InChIKey is FMEADDVMYPWRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c1-17-10(14)5-3-7-2-4-8-9(6-7)13-12(16)11(8)15/h2-6H,1H3,(H,13,15,16).
What are the key properties of methyl 3-(2,3-dioxo-1H-indol-6-yl)prop-2-enoate?
methyl 3-(2,3-dioxo-1H-indol-6-yl)prop-2-enoate has a molecular weight of 231.21 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dioxo-1H-indol-6-yl)prop-2-enoate is sourced from PubChem (CID 169479545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).