3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid

C18H20N2O7 — CID 137037401

IUPAC3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCON=Cc1[nH]c(C(=O)O)c(C(C)=O)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C18H20N2O7/c1-9(21)13-14(11(8-19-27-5)20-15(13)18(22)23)10-6-7-12(24-2)17(26-4)16(10)25-3/h6-8,20H,1-5H3,(H,22,23)
InChIKeyQXCHKZUULMMOQT-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.59
Rot. Bonds8

About 3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid

3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 137037401) has the molecular formula C18H20N2O7 and a molecular weight of 376.37 g/mol. Its IUPAC name is 3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
PubChem CID137037401
Molecular FormulaC18H20N2O7
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Name3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCON=Cc1[nH]c(C(=O)O)c(C(C)=O)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C18H20N2O7/c1-9(21)13-14(11(8-19-27-5)20-15(13)18(22)23)10-6-7-12(24-2)17(26-4)16(10)25-3/h6-8,20H,1-5H3,(H,22,23)
InChIKeyQXCHKZUULMMOQT-UHFFFAOYSA-N
XLogP2.59
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
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'}

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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
ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137308075
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
3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 144808547
3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
CID 136948462
5-ethyl-3-(2-methoxyethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 144808555
2-(2-carboxy-3,4-dimethoxyphenyl)-3,4,5,6-tetramethoxybenzoic acid
CID 22420303
5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 134419938
2-(2,3,4-trimethoxyphenyl)-1H-indole-3-carboxylic acid
CID 45032309
1-[2-(2,3,4-trimethoxyphenyl)phenyl]ethanone
CID 61033108

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid (CID 137037401) is 3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid is CON=Cc1[nH]c(C(=O)O)c(C(C)=O)c1-c1ccc(OC)c(OC)c1OC.
What is the InChIKey of 3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is QXCHKZUULMMOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7/c1-9(21)13-14(11(8-19-27-5)20-15(13)18(22)23)10-6-7-12(24-2)17(26-4)16(10)25-3/h6-8,20H,1-5H3,(H,22,23).
What are the key properties of 3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 376.37 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 137037401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).