2-[2-(2-imidazol-1-ylethylcarbamoyl)pyrrol-1-yl]acetic acid

C12H14N4O3 — CID 79324658

IUPAC2-[2-(2-imidazol-1-ylethylcarbamoyl)pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)NCCn1ccnc1
InChIInChI=1S/C12H14N4O3/c17-11(18)8-16-5-1-2-10(16)12(19)14-4-7-15-6-3-13-9-15/h1-3,5-6,9H,4,7-8H2,(H,14,19)(H,17,18)
InChIKeyNEVVLLQDSQGQOU-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.20
Rot. Bonds6

About 2-[2-(2-imidazol-1-ylethylcarbamoyl)pyrrol-1-yl]acetic acid

2-[2-(2-imidazol-1-ylethylcarbamoyl)pyrrol-1-yl]acetic acid (PubChem CID 79324658) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-[2-(2-imidazol-1-ylethylcarbamoyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-imidazol-1-ylethylcarbamoyl)pyrrol-1-yl]acetic acid
PubChem CID79324658
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-[2-(2-imidazol-1-ylethylcarbamoyl)pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)NCCn1ccnc1
InChIInChI=1S/C12H14N4O3/c17-11(18)8-16-5-1-2-10(16)12(19)14-4-7-15-6-3-13-9-15/h1-3,5-6,9H,4,7-8H2,(H,14,19)(H,17,18)
InChIKeyNEVVLLQDSQGQOU-UHFFFAOYSA-N
XLogP0.20
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324255
N-(2-imidazol-1-ylethyl)-2-(methylamino)benzamide
CID 61375960
2-[2-(pyridin-3-ylcarbamoyl)pyrrol-1-yl]acetic acid
CID 79325142
4-chloro-N-(2-imidazol-1-ylethyl)benzamide
CID 47019718
2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid
CID 114248465
6-bromo-N-(2-imidazol-1-ylethyl)pyridine-2-carboxamide
CID 103889552
4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide
CID 112705775
2-[carboxymethyl(2-imidazol-1-ylethylcarbamoyl)amino]acetic acid
CID 63646315
N-(2-imidazol-1-ylethyl)-3-oxo-3-phenylpropanamide
CID 110473171
6-fluoro-N-(2-imidazol-1-ylethyl)pyridine-2-carboxamide
CID 115497664
N-(2-imidazol-1-ylethyl)-3-methyl-4-(methylamino)benzamide
CID 63213649
N-(2-imidazol-1-ylethyl)-4-methoxy-3-pyrazol-1-ylbenzamide
CID 110205119

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-imidazol-1-ylethylcarbamoyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-(2-imidazol-1-ylethylcarbamoyl)pyrrol-1-yl]acetic acid (CID 79324658) is 2-[2-(2-imidazol-1-ylethylcarbamoyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-imidazol-1-ylethylcarbamoyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(2-imidazol-1-ylethylcarbamoyl)pyrrol-1-yl]acetic acid is O=C(O)Cn1cccc1C(=O)NCCn1ccnc1.
What is the InChIKey of 2-[2-(2-imidazol-1-ylethylcarbamoyl)pyrrol-1-yl]acetic acid?
The InChIKey is NEVVLLQDSQGQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c17-11(18)8-16-5-1-2-10(16)12(19)14-4-7-15-6-3-13-9-15/h1-3,5-6,9H,4,7-8H2,(H,14,19)(H,17,18).
What are the key properties of 2-[2-(2-imidazol-1-ylethylcarbamoyl)pyrrol-1-yl]acetic acid?
2-[2-(2-imidazol-1-ylethylcarbamoyl)pyrrol-1-yl]acetic acid has a molecular weight of 262.27 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-imidazol-1-ylethylcarbamoyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 79324658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).