methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate

C14H13NO3 — CID 11977126

IUPACmethyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate
SMILESCOC(=O)/C(C)=C\C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H13NO3/c1-9(14(17)18-2)7-13(16)11-8-15-12-6-4-3-5-10(11)12/h3-8,15H,1-2H3/b9-7-
InChIKeyDOTJZAALWJYBRD-CLFYSBASSA-N
MW243.26 g/mol
LogP2.47
Rot. Bonds3

About methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate

methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate (PubChem CID 11977126) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate
PubChem CID11977126
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Namemethyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate
SMILESCOC(=O)/C(C)=C\C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H13NO3/c1-9(14(17)18-2)7-13(16)11-8-15-12-6-4-3-5-10(11)12/h3-8,15H,1-2H3/b9-7-
InChIKeyDOTJZAALWJYBRD-CLFYSBASSA-N
XLogP2.47
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.47
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

methyl 2-(1H-indol-3-yl)prop-2-enoate
CID 116843224
(Z)-3-hydroxy-1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 101442248
1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122794
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
ethane;1-(1H-indol-3-yl)propane-1,2-dione
CID 90885148
methyl 2-[2-(1H-indol-3-yl)-2-oxoacetyl]oxypropanoate
CID 10492618
methyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate
CID 5377003
N'-acetyl-1H-indole-3-carbohydrazide
CID 4271892
(Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one
CID 101407853
methyl 4-(1H-indole-3-carbonyl)benzoate
CID 139561809
[2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate
CID 5137843
methyl acetate;3-methyl-1H-indole
CID 90804638

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate (CID 11977126) is methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate is COC(=O)/C(C)=C\C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate?
The InChIKey is DOTJZAALWJYBRD-CLFYSBASSA-N. The full InChI is InChI=1S/C14H13NO3/c1-9(14(17)18-2)7-13(16)11-8-15-12-6-4-3-5-10(11)12/h3-8,15H,1-2H3/b9-7-.
What are the key properties of methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate?
methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate has a molecular weight of 243.26 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 11977126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).