[(2,5-dihydroxypyrrol-1-yl)amino] 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate

C25H16N2O9 — CID 123271591

IUPAC[(2,5-dihydroxypyrrol-1-yl)amino] 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
SMILESO=C(ONn1c(O)ccc1O)c1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C25H16N2O9/c28-12-4-6-15-18(10-12)34-19-11-13(29)5-7-16(19)25(15)17-3-1-2-14(22(17)24(33)35-25)23(32)36-26-27-20(30)8-9-21(27)31/h1-11,26,28-31H
InChIKeyYTJVCTXPHFAXAH-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.19
Rot. Bonds3

About [(2,5-dihydroxypyrrol-1-yl)amino] 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate

[(2,5-dihydroxypyrrol-1-yl)amino] 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate (PubChem CID 123271591) has the molecular formula C25H16N2O9 and a molecular weight of 488.41 g/mol. Its IUPAC name is [(2,5-dihydroxypyrrol-1-yl)amino] 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate.

Molecular Properties

Compound Name[(2,5-dihydroxypyrrol-1-yl)amino] 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
PubChem CID123271591
Molecular FormulaC25H16N2O9
Molecular Weight488.41 g/mol
Exact Mass488.09
IUPAC Name[(2,5-dihydroxypyrrol-1-yl)amino] 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
SMILESO=C(ONn1c(O)ccc1O)c1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C25H16N2O9/c28-12-4-6-15-18(10-12)34-19-11-13(29)5-7-16(19)25(15)17-3-1-2-14(22(17)24(33)35-25)23(32)36-26-27-20(30)8-9-21(27)31/h1-11,26,28-31H
InChIKeyYTJVCTXPHFAXAH-UHFFFAOYSA-N
XLogP3.19
TPSA159.71 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.41
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
CID 53658517
(2,5-Dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
CID 54085727
(2,5-Dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
CID 54233475
(2,5-Dihydroxypyrrol-1-yl) 3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 54363199
(2,5-Dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
CID 90871271
(2,5-Dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
CID 91161206
2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid
CID 123676732
2-(2,7-Difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid
CID 136597547
2-(2,7-Difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid
CID 136652753
(2,5-Dihydroxypyrrol-1-yl) 6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 91133434
(2,5-Dihydroxypyrrol-1-yl) 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate
CID 136647694
3-(3',6'-Dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid
CID 53846856

Frequently Asked Questions

What is the IUPAC name of [(2,5-dihydroxypyrrol-1-yl)amino] 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate?
The IUPAC name of [(2,5-dihydroxypyrrol-1-yl)amino] 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate (CID 123271591) is [(2,5-dihydroxypyrrol-1-yl)amino] 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate.
What is the SMILES notation for [(2,5-dihydroxypyrrol-1-yl)amino] 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate?
The canonical SMILES for [(2,5-dihydroxypyrrol-1-yl)amino] 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate is O=C(ONn1c(O)ccc1O)c1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of [(2,5-dihydroxypyrrol-1-yl)amino] 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate?
The InChIKey is YTJVCTXPHFAXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O9/c28-12-4-6-15-18(10-12)34-19-11-13(29)5-7-16(19)25(15)17-3-1-2-14(22(17)24(33)35-25)23(32)36-26-27-20(30)8-9-21(27)31/h1-11,26,28-31H.
What are the key properties of [(2,5-dihydroxypyrrol-1-yl)amino] 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate?
[(2,5-dihydroxypyrrol-1-yl)amino] 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate has a molecular weight of 488.41 g/mol, XLogP of 3.19, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,5-dihydroxypyrrol-1-yl)amino] 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate is sourced from PubChem (CID 123271591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).