sodium;methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate;1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid;hydroxide

C27H29N2NaO5 — CID 159759540

IUPACsodium;methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate;1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid;hydroxide
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)cn1C.Cc1ccc(-c2cc(C(=O)O)n(C)c2)cc1.[Na+].[OH-]
InChIInChI=1S/C14H15NO2.C13H13NO2.Na.H2O/c1-10-4-6-11(7-5-10)12-8-13(14(16)17-3)15(2)9-12;1-9-3-5-10(6-4-9)11-7-12(13(15)16)14(2)8-11;;/h4-9H,1-3H3;3-8H,1-2H3,(H,15,16);;1H2/q;;+1;/p-1
InChIKeyNERSOHBYUQTYFS-UHFFFAOYSA-M
MW484.53 g/mol
LogP2.31
Rot. Bonds4

About sodium;methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate;1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid;hydroxide

sodium;methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate;1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid;hydroxide (PubChem CID 159759540) has the molecular formula C27H29N2NaO5 and a molecular weight of 484.53 g/mol. Its IUPAC name is sodium;methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate;1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate;1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid;hydroxide
PubChem CID159759540
Molecular FormulaC27H29N2NaO5
Molecular Weight484.53 g/mol
Exact Mass484.20
IUPAC Namesodium;methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate;1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid;hydroxide
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)cn1C.Cc1ccc(-c2cc(C(=O)O)n(C)c2)cc1.[Na+].[OH-]
InChIInChI=1S/C14H15NO2.C13H13NO2.Na.H2O/c1-10-4-6-11(7-5-10)12-8-13(14(16)17-3)15(2)9-12;1-9-3-5-10(6-4-9)11-7-12(13(15)16)14(2)8-11;;/h4-9H,1-3H3;3-8H,1-2H3,(H,15,16);;1H2/q;;+1;/p-1
InChIKeyNERSOHBYUQTYFS-UHFFFAOYSA-M
XLogP2.31
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium;methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate;1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid;hydroxide 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-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate
CID 10249125
3-(4-Fluorophenyl)-1-methyl-4-(4-pyridinyl)-5-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419781
1-methyl-4-phenyl-1H-pyrrole-2-carboxylic acid
CID 13331296
[1-(2,5-Dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 2999396
3-((6-(1-((3-Methoxycarbonylphenyl)methyl)indol-6-yl)indol-1-yl)methyl)benzoic acid
CID 90682142
3-[[6-[1-[(3-Ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682143
2-Hydroxyethyl 1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate
CID 137645781
(4-Tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate
CID 2111915
1-methyl-4-(4-methylphenyl)-1H-pyrrole-2-carboxylic acid
CID 58326677
Lycogarubicacid methyl ester
CID 11338520
4-[[4-[1-(2-Ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 11361769
3-[[6-(1-Methylindol-6-yl)indolin-1-yl]methyl]benzoic acid
CID 145999010

Frequently Asked Questions

What is the IUPAC name of sodium;methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate;1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid;hydroxide?
The IUPAC name of sodium;methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate;1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid;hydroxide (CID 159759540) is sodium;methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate;1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate;1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid;hydroxide?
The canonical SMILES for sodium;methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate;1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid;hydroxide is COC(=O)c1cc(-c2ccc(C)cc2)cn1C.Cc1ccc(-c2cc(C(=O)O)n(C)c2)cc1.[Na+].[OH-].
What is the InChIKey of sodium;methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate;1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid;hydroxide?
The InChIKey is NERSOHBYUQTYFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15NO2.C13H13NO2.Na.H2O/c1-10-4-6-11(7-5-10)12-8-13(14(16)17-3)15(2)9-12;1-9-3-5-10(6-4-9)11-7-12(13(15)16)14(2)8-11;;/h4-9H,1-3H3;3-8H,1-2H3,(H,15,16);;1H2/q;;+1;/p-1.
What are the key properties of sodium;methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate;1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid;hydroxide?
sodium;methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate;1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid;hydroxide has a molecular weight of 484.53 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate;1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid;hydroxide is sourced from PubChem (CID 159759540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).