1-[1-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2,5-dihydroxypyrrol-3-yl]-3-methylpyrrole-2,5-diol

C14H15N3O6 — CID 90978864

IUPAC1-[1-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2,5-dihydroxypyrrol-3-yl]-3-methylpyrrole-2,5-diol
SMILESCc1cc(O)n(-c2cc(O)n(-c3cc(O)n(C)c3O)c2O)c1O
InChIInChI=1S/C14H15N3O6/c1-6-3-10(19)16(12(6)21)8-5-11(20)17(14(8)23)7-4-9(18)15(2)13(7)22/h3-5,18-23H,1-2H3
InChIKeyLEXJROUPBZIMEF-UHFFFAOYSA-N
MW321.29 g/mol
LogP1.15
Rot. Bonds2

About 1-[1-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2,5-dihydroxypyrrol-3-yl]-3-methylpyrrole-2,5-diol

1-[1-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2,5-dihydroxypyrrol-3-yl]-3-methylpyrrole-2,5-diol (PubChem CID 90978864) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is 1-[1-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2,5-dihydroxypyrrol-3-yl]-3-methylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-[1-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2,5-dihydroxypyrrol-3-yl]-3-methylpyrrole-2,5-diol
PubChem CID90978864
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Name1-[1-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2,5-dihydroxypyrrol-3-yl]-3-methylpyrrole-2,5-diol
SMILESCc1cc(O)n(-c2cc(O)n(-c3cc(O)n(C)c3O)c2O)c1O
InChIInChI=1S/C14H15N3O6/c1-6-3-10(19)16(12(6)21)8-5-11(20)17(14(8)23)7-4-9(18)15(2)13(7)22/h3-5,18-23H,1-2H3
InChIKeyLEXJROUPBZIMEF-UHFFFAOYSA-N
XLogP1.15
TPSA136.17 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.29
LogP ≤ 51.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2,5-dihydroxypyrrol-3-yl]-3-methylpyrrole-2,5-diol?
The IUPAC name of 1-[1-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2,5-dihydroxypyrrol-3-yl]-3-methylpyrrole-2,5-diol (CID 90978864) is 1-[1-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2,5-dihydroxypyrrol-3-yl]-3-methylpyrrole-2,5-diol.
What is the SMILES notation for 1-[1-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2,5-dihydroxypyrrol-3-yl]-3-methylpyrrole-2,5-diol?
The canonical SMILES for 1-[1-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2,5-dihydroxypyrrol-3-yl]-3-methylpyrrole-2,5-diol is Cc1cc(O)n(-c2cc(O)n(-c3cc(O)n(C)c3O)c2O)c1O.
What is the InChIKey of 1-[1-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2,5-dihydroxypyrrol-3-yl]-3-methylpyrrole-2,5-diol?
The InChIKey is LEXJROUPBZIMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-6-3-10(19)16(12(6)21)8-5-11(20)17(14(8)23)7-4-9(18)15(2)13(7)22/h3-5,18-23H,1-2H3.
What are the key properties of 1-[1-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2,5-dihydroxypyrrol-3-yl]-3-methylpyrrole-2,5-diol?
1-[1-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2,5-dihydroxypyrrol-3-yl]-3-methylpyrrole-2,5-diol has a molecular weight of 321.29 g/mol, XLogP of 1.15, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2,5-dihydroxypyrrol-3-yl]-3-methylpyrrole-2,5-diol is sourced from PubChem (CID 90978864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).