2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid

C13H10BrFN2O3 — CID 104780407

IUPAC2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C13H10BrFN2O3/c14-9-6-8(3-4-10(9)15)16-13(20)11-2-1-5-17(11)7-12(18)19/h1-6H,7H2,(H,16,20)(H,18,19)
InChIKeyMROWXMSYIFPGOW-UHFFFAOYSA-N
MW341.14 g/mol
LogP2.73
Rot. Bonds4

About 2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid

2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid (PubChem CID 104780407) has the molecular formula C13H10BrFN2O3 and a molecular weight of 341.14 g/mol. Its IUPAC name is 2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid
PubChem CID104780407
Molecular FormulaC13H10BrFN2O3
Molecular Weight341.14 g/mol
Exact Mass339.99
IUPAC Name2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C13H10BrFN2O3/c14-9-6-8(3-4-10(9)15)16-13(20)11-2-1-5-17(11)7-12(18)19/h1-6H,7H2,(H,16,20)(H,18,19)
InChIKeyMROWXMSYIFPGOW-UHFFFAOYSA-N
XLogP2.73
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.14
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid (CID 104780407) is 2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid is O=C(O)Cn1cccc1C(=O)Nc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid?
The InChIKey is MROWXMSYIFPGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O3/c14-9-6-8(3-4-10(9)15)16-13(20)11-2-1-5-17(11)7-12(18)19/h1-6H,7H2,(H,16,20)(H,18,19).
What are the key properties of 2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid?
2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid has a molecular weight of 341.14 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 104780407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).