methyl 5-amino-3-(4-methoxyphenyl)-4-pyridin-1-ium-1-yl-1H-pyrrole-2-carboxylate

C18H18N3O3+ — CID 156579977

IUPACmethyl 5-amino-3-(4-methoxyphenyl)-4-pyridin-1-ium-1-yl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(N)c(-[n+]2ccccc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C18H17N3O3/c1-23-13-8-6-12(7-9-13)14-15(18(22)24-2)20-17(19)16(14)21-10-4-3-5-11-21/h3-11H,1-2H3,(H2-,19,20,22)/p+1
InChIKeyWBOCEGYFYIHJPR-UHFFFAOYSA-O
MW324.36 g/mol
LogP2.34
Rot. Bonds4

About methyl 5-amino-3-(4-methoxyphenyl)-4-pyridin-1-ium-1-yl-1H-pyrrole-2-carboxylate

methyl 5-amino-3-(4-methoxyphenyl)-4-pyridin-1-ium-1-yl-1H-pyrrole-2-carboxylate (PubChem CID 156579977) has the molecular formula C18H18N3O3+ and a molecular weight of 324.36 g/mol. Its IUPAC name is methyl 5-amino-3-(4-methoxyphenyl)-4-pyridin-1-ium-1-yl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-(4-methoxyphenyl)-4-pyridin-1-ium-1-yl-1H-pyrrole-2-carboxylate
PubChem CID156579977
Molecular FormulaC18H18N3O3+
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Namemethyl 5-amino-3-(4-methoxyphenyl)-4-pyridin-1-ium-1-yl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(N)c(-[n+]2ccccc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C18H17N3O3/c1-23-13-8-6-12(7-9-13)14-15(18(22)24-2)20-17(19)16(14)21-10-4-3-5-11-21/h3-11H,1-2H3,(H2-,19,20,22)/p+1
InChIKeyWBOCEGYFYIHJPR-UHFFFAOYSA-O
XLogP2.34
TPSA81.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 5-amino-3-(4-methoxyphenyl)-4-pyridin-1-ium-1-yl-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 4-(4-methoxyphenyl)-1-oxo-2H-isoquinoline-3-carboxylate
CID 134913436
methyl 4-(4-methoxyphenyl)-3-phenyl-1H-pyrrole-2-carboxylate
CID 10946734
methyl 3-amino-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxylate
CID 83971393
3-amino-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 82082689
methyl 4-(benzylamino)-2-(4-methoxyphenyl)-1H-imidazole-5-carboxylate
CID 562627
methyl 4-[2-(4-methoxyphenyl)-1H-indol-3-yl]benzoate
CID 71517932
methyl 3,5-diphenyl-1H-indole-2-carboxylate
CID 135386958
methyl 2-amino-3-(4-methoxyphenyl)benzoate
CID 171919931
anisole;methyl 4-methoxybenzoate
CID 158093995
1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride
CID 175485719
methyl 2-(4-methoxyphenyl)-4-piperidin-1-yl-1H-imidazole-5-carboxylate
CID 628810
2,6-diamino-5-(4-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 15556162

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-(4-methoxyphenyl)-4-pyridin-1-ium-1-yl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-amino-3-(4-methoxyphenyl)-4-pyridin-1-ium-1-yl-1H-pyrrole-2-carboxylate (CID 156579977) is methyl 5-amino-3-(4-methoxyphenyl)-4-pyridin-1-ium-1-yl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-amino-3-(4-methoxyphenyl)-4-pyridin-1-ium-1-yl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-amino-3-(4-methoxyphenyl)-4-pyridin-1-ium-1-yl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(N)c(-[n+]2ccccc2)c1-c1ccc(OC)cc1.
What is the InChIKey of methyl 5-amino-3-(4-methoxyphenyl)-4-pyridin-1-ium-1-yl-1H-pyrrole-2-carboxylate?
The InChIKey is WBOCEGYFYIHJPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N3O3/c1-23-13-8-6-12(7-9-13)14-15(18(22)24-2)20-17(19)16(14)21-10-4-3-5-11-21/h3-11H,1-2H3,(H2-,19,20,22)/p+1.
What are the key properties of methyl 5-amino-3-(4-methoxyphenyl)-4-pyridin-1-ium-1-yl-1H-pyrrole-2-carboxylate?
methyl 5-amino-3-(4-methoxyphenyl)-4-pyridin-1-ium-1-yl-1H-pyrrole-2-carboxylate has a molecular weight of 324.36 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-(4-methoxyphenyl)-4-pyridin-1-ium-1-yl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 156579977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).