1-(3-imidazol-1-ylpropyl)-4-pentyl-5-phenylpyrrole-2,3-diol

C21H27N3O2 — CID 91392022

IUPAC1-(3-imidazol-1-ylpropyl)-4-pentyl-5-phenylpyrrole-2,3-diol
SMILESCCCCCc1c(O)c(O)n(CCCn2ccnc2)c1-c1ccccc1
InChIInChI=1S/C21H27N3O2/c1-2-3-5-11-18-19(17-9-6-4-7-10-17)24(21(26)20(18)25)14-8-13-23-15-12-22-16-23/h4,6-7,9-10,12,15-16,25-26H,2-3,5,8,11,13-14H2,1H3
InChIKeyBPUMTPJAHXPBLR-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.59
Rot. Bonds9

About 1-(3-imidazol-1-ylpropyl)-4-pentyl-5-phenylpyrrole-2,3-diol

1-(3-imidazol-1-ylpropyl)-4-pentyl-5-phenylpyrrole-2,3-diol (PubChem CID 91392022) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-4-pentyl-5-phenylpyrrole-2,3-diol.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-4-pentyl-5-phenylpyrrole-2,3-diol
PubChem CID91392022
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-(3-imidazol-1-ylpropyl)-4-pentyl-5-phenylpyrrole-2,3-diol
SMILESCCCCCc1c(O)c(O)n(CCCn2ccnc2)c1-c1ccccc1
InChIInChI=1S/C21H27N3O2/c1-2-3-5-11-18-19(17-9-6-4-7-10-17)24(21(26)20(18)25)14-8-13-23-15-12-22-16-23/h4,6-7,9-10,12,15-16,25-26H,2-3,5,8,11,13-14H2,1H3
InChIKeyBPUMTPJAHXPBLR-UHFFFAOYSA-N
XLogP4.59
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-imidazol-1-ylpropyl)-4-pentyl-5-pyridin-2-ylpyrrole-2,3-diol
CID 136646820
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
1-(3-imidazol-1-ylpropyl)-5-methyl-4-phenylpyrrole-2,3-diol
CID 91509535
1-(3-imidazol-1-ylpropyl)-4-methyl-5-(4-methylphenyl)pyrrole-2,3-diol
CID 90890564
1-(3-imidazol-1-ylpropyl)-5-(5-methylfuran-2-yl)-4-phenylpyrrole-2,3-diol
CID 90805674
5-(3,4-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol
CID 90763889
5-(1H-imidazol-2-yl)-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol
CID 136659472
1-(3-imidazol-1-ylpropyl)-5-(1H-indol-3-yl)-4-methylpyrrole-2,3-diol
CID 91539299
5-(2-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-ylpyrrole-2,3-diol
CID 91140340
5-[5-(hydroxymethyl)furan-2-yl]-1-(3-imidazol-1-ylpropyl)-4-phenylpyrrole-2,3-diol
CID 91311586
carbonic acid;1-dodecylimidazole
CID 175596781

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-4-pentyl-5-phenylpyrrole-2,3-diol?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-4-pentyl-5-phenylpyrrole-2,3-diol (CID 91392022) is 1-(3-imidazol-1-ylpropyl)-4-pentyl-5-phenylpyrrole-2,3-diol.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-4-pentyl-5-phenylpyrrole-2,3-diol?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-4-pentyl-5-phenylpyrrole-2,3-diol is CCCCCc1c(O)c(O)n(CCCn2ccnc2)c1-c1ccccc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-4-pentyl-5-phenylpyrrole-2,3-diol?
The InChIKey is BPUMTPJAHXPBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-3-5-11-18-19(17-9-6-4-7-10-17)24(21(26)20(18)25)14-8-13-23-15-12-22-16-23/h4,6-7,9-10,12,15-16,25-26H,2-3,5,8,11,13-14H2,1H3.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-4-pentyl-5-phenylpyrrole-2,3-diol?
1-(3-imidazol-1-ylpropyl)-4-pentyl-5-phenylpyrrole-2,3-diol has a molecular weight of 353.47 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-4-pentyl-5-phenylpyrrole-2,3-diol is sourced from PubChem (CID 91392022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).