2-[2-[[4-(dimethylamino)phenyl]carbamoyl]pyrrol-1-yl]acetic acid

C15H17N3O3 — CID 79321914

IUPAC2-[2-[[4-(dimethylamino)phenyl]carbamoyl]pyrrol-1-yl]acetic acid
SMILESCN(C)c1ccc(NC(=O)c2cccn2CC(=O)O)cc1
InChIInChI=1S/C15H17N3O3/c1-17(2)12-7-5-11(6-8-12)16-15(21)13-4-3-9-18(13)10-14(19)20/h3-9H,10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyXHAKPUZZLLMYFF-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.89
Rot. Bonds5

About 2-[2-[[4-(dimethylamino)phenyl]carbamoyl]pyrrol-1-yl]acetic acid

2-[2-[[4-(dimethylamino)phenyl]carbamoyl]pyrrol-1-yl]acetic acid (PubChem CID 79321914) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[2-[[4-(dimethylamino)phenyl]carbamoyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(dimethylamino)phenyl]carbamoyl]pyrrol-1-yl]acetic acid
PubChem CID79321914
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[2-[[4-(dimethylamino)phenyl]carbamoyl]pyrrol-1-yl]acetic acid
SMILESCN(C)c1ccc(NC(=O)c2cccn2CC(=O)O)cc1
InChIInChI=1S/C15H17N3O3/c1-17(2)12-7-5-11(6-8-12)16-15(21)13-4-3-9-18(13)10-14(19)20/h3-9H,10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyXHAKPUZZLLMYFF-UHFFFAOYSA-N
XLogP1.89
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[2-[[4-(dimethylamino)phenyl]carbamoyl]pyrrol-1-yl]acetic acid 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

2-[2-[(4-methylphenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79325224
2-[2-[(4-ethylphenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79325005
2-[2-[(4-methylsulfanylphenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79325577
2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 104780407
2-[2-[(3-chlorophenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79325438
2-[2-(pyridin-3-ylcarbamoyl)pyrrol-1-yl]acetic acid
CID 79325142
2-[2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79321753
2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 107602497
2-[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyrrol-1-yl]acetic acid
CID 114134247
1-ethyl-N-(4-iodophenyl)pyrrole-2-carboxamide
CID 61400251
2-[2-[ethyl(methyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79324864
N-(4-bromophenyl)-1-propylpyrrole-2-carboxamide
CID 43639066

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(dimethylamino)phenyl]carbamoyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[4-(dimethylamino)phenyl]carbamoyl]pyrrol-1-yl]acetic acid (CID 79321914) is 2-[2-[[4-(dimethylamino)phenyl]carbamoyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(dimethylamino)phenyl]carbamoyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-(dimethylamino)phenyl]carbamoyl]pyrrol-1-yl]acetic acid is CN(C)c1ccc(NC(=O)c2cccn2CC(=O)O)cc1.
What is the InChIKey of 2-[2-[[4-(dimethylamino)phenyl]carbamoyl]pyrrol-1-yl]acetic acid?
The InChIKey is XHAKPUZZLLMYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-17(2)12-7-5-11(6-8-12)16-15(21)13-4-3-9-18(13)10-14(19)20/h3-9H,10H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 2-[2-[[4-(dimethylamino)phenyl]carbamoyl]pyrrol-1-yl]acetic acid?
2-[2-[[4-(dimethylamino)phenyl]carbamoyl]pyrrol-1-yl]acetic acid has a molecular weight of 287.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(dimethylamino)phenyl]carbamoyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 79321914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).