2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid

C13H10FNO3 — CID 53212675

IUPAC2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)c1cccc(F)c1
InChIInChI=1S/C13H10FNO3/c14-10-4-1-3-9(7-10)13(18)11-5-2-6-15(11)8-12(16)17/h1-7H,8H2,(H,16,17)
InChIKeyBZLDTCPJIDYOHK-UHFFFAOYSA-N
MW247.23 g/mol
LogP1.94
Rot. Bonds4

About 2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid

2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid (PubChem CID 53212675) has the molecular formula C13H10FNO3 and a molecular weight of 247.23 g/mol. Its IUPAC name is 2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid
PubChem CID53212675
Molecular FormulaC13H10FNO3
Molecular Weight247.23 g/mol
Exact Mass247.06
IUPAC Name2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)c1cccc(F)c1
InChIInChI=1S/C13H10FNO3/c14-10-4-1-3-9(7-10)13(18)11-5-2-6-15(11)8-12(16)17/h1-7H,8H2,(H,16,17)
InChIKeyBZLDTCPJIDYOHK-UHFFFAOYSA-N
XLogP1.94
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-propan-2-ylbenzoyl)pyrrol-1-yl]acetic acid
CID 53212678
3-bromo-1-[2-(3-fluorophenyl)-2-oxoethyl]pyridin-2-one
CID 114760623
(3-fluorophenyl)-(2,3,4,5,6-pentafluorophenyl)methanone
CID 112694154
1-phenacylpyrrole-2-carboxylic acid
CID 58406327
(1-ethylpyrrol-2-yl)-phenylmethanone
CID 23048985
2-[4-(3-fluorobenzoyl)phenyl]acetic acid
CID 82120891
2-[6-(3-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 11723196
2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 104780407
(4-fluorophenyl)-(1-prop-2-ynylpyrrol-2-yl)methanone
CID 155907347
2-[2-[(4-ethylphenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79325005
(2-ethyl-5-methylpyrazol-3-yl)-(3-fluorophenyl)methanone
CID 105079847
2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 107602497

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid (CID 53212675) is 2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid is O=C(O)Cn1cccc1C(=O)c1cccc(F)c1.
What is the InChIKey of 2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid?
The InChIKey is BZLDTCPJIDYOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3/c14-10-4-1-3-9(7-10)13(18)11-5-2-6-15(11)8-12(16)17/h1-7H,8H2,(H,16,17).
What are the key properties of 2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid?
2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid has a molecular weight of 247.23 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 53212675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).