ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate

C21H26N2O6 — CID 137308075

IUPACethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESC=C(C)c1c(C(=O)OCC)[nH]c(/C=N/OC)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H26N2O6/c1-8-29-21(24)18-16(12(2)3)17(14(23-18)11-22-28-7)13-9-10-15(25-4)20(27-6)19(13)26-5/h9-11,23H,2,8H2,1,3-7H3/b22-11+
InChIKeyGVFIZYFAPGEFDL-SSDVNMTOSA-N
MW402.45 g/mol
LogP3.90
Rot. Bonds9

About ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate

ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 137308075) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
PubChem CID137308075
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Nameethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESC=C(C)c1c(C(=O)OCC)[nH]c(/C=N/OC)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H26N2O6/c1-8-29-21(24)18-16(12(2)3)17(14(23-18)11-22-28-7)13-9-10-15(25-4)20(27-6)19(13)26-5/h9-11,23H,2,8H2,1,3-7H3/b22-11+
InChIKeyGVFIZYFAPGEFDL-SSDVNMTOSA-N
XLogP3.90
TPSA91.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate 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 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137308073
5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 136948472
methyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137117916
3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
CID 137060322
ethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 144808510
3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
CID 136948462
3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 144808547
ethyl 3,4-dimethoxy-2-methylbenzoate
CID 23043983
2-[4-ethenyl-5-methyl-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]ethanamine
CID 163902113
ethyl 2-imino-5-oxo-4-(2,3,4-trimethoxyphenyl)-6H-pyrano[3,2-c]quinoline-3-carboxylate
CID 137316050
ethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
CID 53271325
ethyl 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
CID 10660135

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate (CID 137308075) is ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate is C=C(C)c1c(C(=O)OCC)[nH]c(/C=N/OC)c1-c1ccc(OC)c(OC)c1OC.
What is the InChIKey of ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is GVFIZYFAPGEFDL-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-8-29-21(24)18-16(12(2)3)17(14(23-18)11-22-28-7)13-9-10-15(25-4)20(27-6)19(13)26-5/h9-11,23H,2,8H2,1,3-7H3/b22-11+.
What are the key properties of ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 137308075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).