3-[3-[2-(dimethylamino)acetyl]-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]propanoic acid

C18H21FN2O3 — CID 170895761

IUPAC3-[3-[2-(dimethylamino)acetyl]-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]propanoic acid
SMILESCc1c(C(=O)CN(C)C)cc(-c2ccc(F)cc2)n1CCC(=O)O
InChIInChI=1S/C18H21FN2O3/c1-12-15(17(22)11-20(2)3)10-16(21(12)9-8-18(23)24)13-4-6-14(19)7-5-13/h4-7,10H,8-9,11H2,1-3H3,(H,23,24)
InChIKeyMYJCIILGQWLHOU-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.82
Rot. Bonds7

About 3-[3-[2-(dimethylamino)acetyl]-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]propanoic acid

3-[3-[2-(dimethylamino)acetyl]-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]propanoic acid (PubChem CID 170895761) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[3-[2-(dimethylamino)acetyl]-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(dimethylamino)acetyl]-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]propanoic acid
PubChem CID170895761
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name3-[3-[2-(dimethylamino)acetyl]-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]propanoic acid
SMILESCc1c(C(=O)CN(C)C)cc(-c2ccc(F)cc2)n1CCC(=O)O
InChIInChI=1S/C18H21FN2O3/c1-12-15(17(22)11-20(2)3)10-16(21(12)9-8-18(23)24)13-4-6-14(19)7-5-13/h4-7,10H,8-9,11H2,1-3H3,(H,23,24)
InChIKeyMYJCIILGQWLHOU-UHFFFAOYSA-N
XLogP2.82
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(dimethylamino)acetyl]-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(dimethylamino)acetyl]-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]propanoic acid (CID 170895761) is 3-[3-[2-(dimethylamino)acetyl]-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(dimethylamino)acetyl]-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(dimethylamino)acetyl]-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]propanoic acid is Cc1c(C(=O)CN(C)C)cc(-c2ccc(F)cc2)n1CCC(=O)O.
What is the InChIKey of 3-[3-[2-(dimethylamino)acetyl]-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]propanoic acid?
The InChIKey is MYJCIILGQWLHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3/c1-12-15(17(22)11-20(2)3)10-16(21(12)9-8-18(23)24)13-4-6-14(19)7-5-13/h4-7,10H,8-9,11H2,1-3H3,(H,23,24).
What are the key properties of 3-[3-[2-(dimethylamino)acetyl]-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]propanoic acid?
3-[3-[2-(dimethylamino)acetyl]-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]propanoic acid has a molecular weight of 332.38 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(dimethylamino)acetyl]-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]propanoic acid is sourced from PubChem (CID 170895761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).