methyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate

C16H15N3O4 — CID 126196064

IUPACmethyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2/NC(=O)N(C)C2=O)c2ccccc21
InChIInChI=1S/C16H15N3O4/c1-18-15(21)12(17-16(18)22)7-10-8-19(9-14(20)23-2)13-6-4-3-5-11(10)13/h3-8H,9H2,1-2H3,(H,17,22)/b12-7+
InChIKeyTZXORLALIOBWQG-KPKJPENVSA-N
MW313.31 g/mol
LogP1.34
Rot. Bonds3

About methyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate

methyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate (PubChem CID 126196064) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is methyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
PubChem CID126196064
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Namemethyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2/NC(=O)N(C)C2=O)c2ccccc21
InChIInChI=1S/C16H15N3O4/c1-18-15(21)12(17-16(18)22)7-10-8-19(9-14(20)23-2)13-6-4-3-5-11(10)13/h3-8H,9H2,1-2H3,(H,17,22)/b12-7+
InChIKeyTZXORLALIOBWQG-KPKJPENVSA-N
XLogP1.34
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 44714358
methyl 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 6182984
methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate
CID 1005307
methyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 4032992
methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
CID 1357150
(5E)-3-methyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126197044
methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3142401
methyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate
CID 155388733
(5Z)-3-methyl-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714377
methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1372308
2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 4518452
methyl 2-[5-[(1-benzylindol-3-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 1021142

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate (CID 126196064) is methyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate is COC(=O)Cn1cc(/C=C2/NC(=O)N(C)C2=O)c2ccccc21.
What is the InChIKey of methyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate?
The InChIKey is TZXORLALIOBWQG-KPKJPENVSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-18-15(21)12(17-16(18)22)7-10-8-19(9-14(20)23-2)13-6-4-3-5-11(10)13/h3-8H,9H2,1-2H3,(H,17,22)/b12-7+.
What are the key properties of methyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate?
methyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate has a molecular weight of 313.31 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate is sourced from PubChem (CID 126196064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).