5-[5-(hydroxymethyl)furan-2-yl]-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol

C21H21N3O4 — CID 91311586

IUPAC5-[5-(hydroxymethyl)furan-2-yl]-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol
SMILESOCc1ccc(-c2c(-c3ccccc3)c(O)c(O)n2CCCn2ccnc2)o1
InChIInChI=1S/C21H21N3O4/c25-13-16-7-8-17(28-16)19-18(15-5-2-1-3-6-15)20(26)21(27)24(19)11-4-10-23-12-9-22-14-23/h1-3,5-9,12,14,25-27H,4,10-11,13H2
InChIKeyLJIPMJYBQGNBSO-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.61
Rot. Bonds7

About 5-[5-(hydroxymethyl)furan-2-yl]-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol

5-[5-(hydroxymethyl)furan-2-yl]-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol (PubChem CID 91311586) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 5-[5-(hydroxymethyl)furan-2-yl]-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol.

Molecular Properties

Compound Name5-[5-(hydroxymethyl)furan-2-yl]-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol
PubChem CID91311586
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name5-[5-(hydroxymethyl)furan-2-yl]-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol
SMILESOCc1ccc(-c2c(-c3ccccc3)c(O)c(O)n2CCCn2ccnc2)o1
InChIInChI=1S/C21H21N3O4/c25-13-16-7-8-17(28-16)19-18(15-5-2-1-3-6-15)20(26)21(27)24(19)11-4-10-23-12-9-22-14-23/h1-3,5-9,12,14,25-27H,4,10-11,13H2
InChIKeyLJIPMJYBQGNBSO-UHFFFAOYSA-N
XLogP3.61
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-imidazol-1-ylpropyl)-5-(5-methylfuran-2-yl)-4-phenylpyrrole-2,3-diol
CID 90805674
4-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrole-2,3-diol
CID 91465452
1-(3-imidazol-1-ylpropyl)-4-phenyl-5-pyridin-4-ylpyrrole-2,3-diol
CID 136641839
5-(3,4-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol
CID 90763889
1-(3-imidazol-1-ylpropyl)-5-methyl-4-phenylpyrrole-2,3-diol
CID 91509535
5-(1H-imidazol-2-yl)-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol
CID 136659472
1-(3-imidazol-1-ylpropyl)-4-pentyl-5-phenylpyrrole-2,3-diol
CID 91392022
1-(3-imidazol-1-ylpropyl)-4-methyl-5-(4-methylphenyl)pyrrole-2,3-diol
CID 90890564
3-imidazol-1-yl-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine
CID 17156318
5-(2-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-ylpyrrole-2,3-diol
CID 91140340
1-(3-imidazol-1-ylpropyl)-5-(1H-indol-3-yl)-4-methylpyrrole-2,3-diol
CID 91539299
[5-[(3-imidazol-1-ylpropylamino)methyl]furan-2-yl]methanol
CID 64580128

Frequently Asked Questions

What is the IUPAC name of 5-[5-(hydroxymethyl)furan-2-yl]-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol?
The IUPAC name of 5-[5-(hydroxymethyl)furan-2-yl]-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol (CID 91311586) is 5-[5-(hydroxymethyl)furan-2-yl]-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol.
What is the SMILES notation for 5-[5-(hydroxymethyl)furan-2-yl]-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol?
The canonical SMILES for 5-[5-(hydroxymethyl)furan-2-yl]-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol is OCc1ccc(-c2c(-c3ccccc3)c(O)c(O)n2CCCn2ccnc2)o1.
What is the InChIKey of 5-[5-(hydroxymethyl)furan-2-yl]-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol?
The InChIKey is LJIPMJYBQGNBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-13-16-7-8-17(28-16)19-18(15-5-2-1-3-6-15)20(26)21(27)24(19)11-4-10-23-12-9-22-14-23/h1-3,5-9,12,14,25-27H,4,10-11,13H2.
What are the key properties of 5-[5-(hydroxymethyl)furan-2-yl]-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol?
5-[5-(hydroxymethyl)furan-2-yl]-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol has a molecular weight of 379.42 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(hydroxymethyl)furan-2-yl]-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol is sourced from PubChem (CID 91311586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).