3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid

C24H24N4O2 — CID 163932535

IUPAC3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(N)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2C)cc1
InChIInChI=1S/C24H24N4O2/c1-16-15-19(25)5-10-22(16)28-21(9-12-24(29)30)8-11-23(28)18-3-6-20(7-4-18)27-14-13-26-17(27)2/h3-8,10-11,13-15H,9,12,25H2,1-2H3,(H,29,30)
InChIKeyRJXINGYCBCLYBI-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.55
Rot. Bonds6

About 3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid

3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 163932535) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID163932535
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(N)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2C)cc1
InChIInChI=1S/C24H24N4O2/c1-16-15-19(25)5-10-22(16)28-21(9-12-24(29)30)8-11-23(28)18-3-6-20(7-4-18)27-14-13-26-17(27)2/h3-8,10-11,13-15H,9,12,25H2,1-2H3,(H,29,30)
InChIKeyRJXINGYCBCLYBI-UHFFFAOYSA-N
XLogP4.55
TPSA86.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid (CID 163932535) is 3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid is Cc1cc(N)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2C)cc1.
What is the InChIKey of 3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is RJXINGYCBCLYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-16-15-19(25)5-10-22(16)28-21(9-12-24(29)30)8-11-23(28)18-3-6-20(7-4-18)27-14-13-26-17(27)2/h3-8,10-11,13-15H,9,12,25H2,1-2H3,(H,29,30).
What are the key properties of 3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 400.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 163932535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).