methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate

C24H22N2O5 — CID 71902504

IUPACmethyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C=Cc2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1
InChIInChI=1S/C24H22N2O5/c1-15-11-17(16(2)26(15)20-8-9-21-22(13-20)31-14-30-21)7-10-23(27)25-19-6-4-5-18(12-19)24(28)29-3/h4-13H,14H2,1-3H3,(H,25,27)
InChIKeyDOJZRCVHNWFJBI-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.26
Rot. Bonds5

About methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate

methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate (PubChem CID 71902504) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate
PubChem CID71902504
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Namemethyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C=Cc2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1
InChIInChI=1S/C24H22N2O5/c1-15-11-17(16(2)26(15)20-8-9-21-22(13-20)31-14-30-21)7-10-23(27)25-19-6-4-5-18(12-19)24(28)29-3/h4-13H,14H2,1-3H3,(H,25,27)
InChIKeyDOJZRCVHNWFJBI-UHFFFAOYSA-N
XLogP4.26
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
CID 692726
methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]benzoate
CID 26886813
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate
CID 26240448
methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate
CID 55962401
methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
CID 29112038
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862
methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 2303057
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(dimethylcarbamoyl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 35751971
methyl 2-[(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1293695
(Z)-N-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)prop-2-enamide
CID 22301699

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate?
The IUPAC name of methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate (CID 71902504) is methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate?
The canonical SMILES for methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate is COC(=O)c1cccc(NC(=O)C=Cc2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1.
What is the InChIKey of methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate?
The InChIKey is DOJZRCVHNWFJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-15-11-17(16(2)26(15)20-8-9-21-22(13-20)31-14-30-21)7-10-23(27)25-19-6-4-5-18(12-19)24(28)29-3/h4-13H,14H2,1-3H3,(H,25,27).
What are the key properties of methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate?
methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate has a molecular weight of 418.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate is sourced from PubChem (CID 71902504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).