2-[1-[2-(2-methoxyphenyl)pyrrol-1-yl]cyclopentanecarbonyl]propanedioic acid

C20H21NO6 — CID 146401037

IUPAC2-[1-[2-(2-methoxyphenyl)pyrrol-1-yl]cyclopentanecarbonyl]propanedioic acid
SMILESCOc1ccccc1-c1cccn1C1(C(=O)C(C(=O)O)C(=O)O)CCCC1
InChIInChI=1S/C20H21NO6/c1-27-15-9-3-2-7-13(15)14-8-6-12-21(14)20(10-4-5-11-20)17(22)16(18(23)24)19(25)26/h2-3,6-9,12,16H,4-5,10-11H2,1H3,(H,23,24)(H,25,26)
InChIKeyPDNQYTQLUOONDP-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.79
Rot. Bonds7

About 2-[1-[2-(2-methoxyphenyl)pyrrol-1-yl]cyclopentanecarbonyl]propanedioic acid

2-[1-[2-(2-methoxyphenyl)pyrrol-1-yl]cyclopentanecarbonyl]propanedioic acid (PubChem CID 146401037) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[1-[2-(2-methoxyphenyl)pyrrol-1-yl]cyclopentanecarbonyl]propanedioic acid.

Molecular Properties

Compound Name2-[1-[2-(2-methoxyphenyl)pyrrol-1-yl]cyclopentanecarbonyl]propanedioic acid
PubChem CID146401037
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name2-[1-[2-(2-methoxyphenyl)pyrrol-1-yl]cyclopentanecarbonyl]propanedioic acid
SMILESCOc1ccccc1-c1cccn1C1(C(=O)C(C(=O)O)C(=O)O)CCCC1
InChIInChI=1S/C20H21NO6/c1-27-15-9-3-2-7-13(15)14-8-6-12-21(14)20(10-4-5-11-20)17(22)16(18(23)24)19(25)26/h2-3,6-9,12,16H,4-5,10-11H2,1H3,(H,23,24)(H,25,26)
InChIKeyPDNQYTQLUOONDP-UHFFFAOYSA-N
XLogP2.79
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[1-[2-(2-methoxyphenyl)pyrrol-1-yl]cyclopentanecarbonyl]propanedioic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methoxyphenyl)pyrrol-1-yl]cyclopentanecarbonyl]propanedioic acid?
The IUPAC name of 2-[1-[2-(2-methoxyphenyl)pyrrol-1-yl]cyclopentanecarbonyl]propanedioic acid (CID 146401037) is 2-[1-[2-(2-methoxyphenyl)pyrrol-1-yl]cyclopentanecarbonyl]propanedioic acid.
What is the SMILES notation for 2-[1-[2-(2-methoxyphenyl)pyrrol-1-yl]cyclopentanecarbonyl]propanedioic acid?
The canonical SMILES for 2-[1-[2-(2-methoxyphenyl)pyrrol-1-yl]cyclopentanecarbonyl]propanedioic acid is COc1ccccc1-c1cccn1C1(C(=O)C(C(=O)O)C(=O)O)CCCC1.
What is the InChIKey of 2-[1-[2-(2-methoxyphenyl)pyrrol-1-yl]cyclopentanecarbonyl]propanedioic acid?
The InChIKey is PDNQYTQLUOONDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-27-15-9-3-2-7-13(15)14-8-6-12-21(14)20(10-4-5-11-20)17(22)16(18(23)24)19(25)26/h2-3,6-9,12,16H,4-5,10-11H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[1-[2-(2-methoxyphenyl)pyrrol-1-yl]cyclopentanecarbonyl]propanedioic acid?
2-[1-[2-(2-methoxyphenyl)pyrrol-1-yl]cyclopentanecarbonyl]propanedioic acid has a molecular weight of 371.39 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methoxyphenyl)pyrrol-1-yl]cyclopentanecarbonyl]propanedioic acid is sourced from PubChem (CID 146401037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).