2-[2-[(4-cyanophenyl)-methylcarbamoyl]pyrrol-1-yl]acetic acid

C15H13N3O3 — CID 79322484

IUPAC2-[2-[(4-cyanophenyl)-methylcarbamoyl]pyrrol-1-yl]acetic acid
SMILESCN(C(=O)c1cccn1CC(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C15H13N3O3/c1-17(12-6-4-11(9-16)5-7-12)15(21)13-3-2-8-18(13)10-14(19)20/h2-8H,10H2,1H3,(H,19,20)
InChIKeyPGARXBUFDQUGGL-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.72
Rot. Bonds4

About 2-[2-[(4-cyanophenyl)-methylcarbamoyl]pyrrol-1-yl]acetic acid

2-[2-[(4-cyanophenyl)-methylcarbamoyl]pyrrol-1-yl]acetic acid (PubChem CID 79322484) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-[2-[(4-cyanophenyl)-methylcarbamoyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyanophenyl)-methylcarbamoyl]pyrrol-1-yl]acetic acid
PubChem CID79322484
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name2-[2-[(4-cyanophenyl)-methylcarbamoyl]pyrrol-1-yl]acetic acid
SMILESCN(C(=O)c1cccn1CC(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C15H13N3O3/c1-17(12-6-4-11(9-16)5-7-12)15(21)13-3-2-8-18(13)10-14(19)20/h2-8H,10H2,1H3,(H,19,20)
InChIKeyPGARXBUFDQUGGL-UHFFFAOYSA-N
XLogP1.72
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyanophenyl)-methylcarbamoyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyanophenyl)-methylcarbamoyl]pyrrol-1-yl]acetic acid (CID 79322484) is 2-[2-[(4-cyanophenyl)-methylcarbamoyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyanophenyl)-methylcarbamoyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyanophenyl)-methylcarbamoyl]pyrrol-1-yl]acetic acid is CN(C(=O)c1cccn1CC(=O)O)c1ccc(C#N)cc1.
What is the InChIKey of 2-[2-[(4-cyanophenyl)-methylcarbamoyl]pyrrol-1-yl]acetic acid?
The InChIKey is PGARXBUFDQUGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-17(12-6-4-11(9-16)5-7-12)15(21)13-3-2-8-18(13)10-14(19)20/h2-8H,10H2,1H3,(H,19,20).
What are the key properties of 2-[2-[(4-cyanophenyl)-methylcarbamoyl]pyrrol-1-yl]acetic acid?
2-[2-[(4-cyanophenyl)-methylcarbamoyl]pyrrol-1-yl]acetic acid has a molecular weight of 283.29 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyanophenyl)-methylcarbamoyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 79322484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).