[5-hydroxy-1,4-bis(4-hydroxyphenyl)-2-oxo-3-[2-(4-sulfonatooxyphenyl)ethyl]pyrrolo[3,2-g]carbazol-7-yl] sulfate

C34H22N2O12S2-2 — CID 135760671

IUPAC[5-hydroxy-1,4-bis(4-hydroxyphenyl)-2-oxo-3-[2-(4-sulfonatooxyphenyl)ethyl]pyrrolo[3,2-g]carbazol-7-yl] sulfate
SMILESO=C1C(c2ccc(O)cc2)=c2c(c(-c3ccc(O)cc3)c(O)c3c2=c2cccc(OS(=O)(=O)[O-])c2=N3)N1CCc1ccc(OS(=O)(=O)[O-])cc1
InChIInChI=1S/C34H24N2O12S2/c37-21-10-6-19(7-11-21)26-29-28-24-2-1-3-25(48-50(44,45)46)30(24)35-31(28)33(39)27(20-8-12-22(38)13-9-20)32(29)36(34(26)40)17-16-18-4-14-23(15-5-18)47-49(41,42)43/h1-15,37-39H,16-17H2,(H,41,42,43)(H,44,45,46)/p-2
InChIKeyKQLOYIARTPGKGU-UHFFFAOYSA-L
MW714.69 g/mol
LogP2.49
Rot. Bonds9

About [5-hydroxy-1,4-bis(4-hydroxyphenyl)-2-oxo-3-[2-(4-sulfonatooxyphenyl)ethyl]pyrrolo[3,2-g]carbazol-7-yl] sulfate

[5-hydroxy-1,4-bis(4-hydroxyphenyl)-2-oxo-3-[2-(4-sulfonatooxyphenyl)ethyl]pyrrolo[3,2-g]carbazol-7-yl] sulfate (PubChem CID 135760671) has the molecular formula C34H22N2O12S2-2 and a molecular weight of 714.69 g/mol. Its IUPAC name is [5-hydroxy-1,4-bis(4-hydroxyphenyl)-2-oxo-3-[2-(4-sulfonatooxyphenyl)ethyl]pyrrolo[3,2-g]carbazol-7-yl] sulfate.

Molecular Properties

Compound Name[5-hydroxy-1,4-bis(4-hydroxyphenyl)-2-oxo-3-[2-(4-sulfonatooxyphenyl)ethyl]pyrrolo[3,2-g]carbazol-7-yl] sulfate
PubChem CID135760671
Molecular FormulaC34H22N2O12S2-2
Molecular Weight714.69 g/mol
Exact Mass714.06
IUPAC Name[5-hydroxy-1,4-bis(4-hydroxyphenyl)-2-oxo-3-[2-(4-sulfonatooxyphenyl)ethyl]pyrrolo[3,2-g]carbazol-7-yl] sulfate
SMILESO=C1C(c2ccc(O)cc2)=c2c(c(-c3ccc(O)cc3)c(O)c3c2=c2cccc(OS(=O)(=O)[O-])c2=N3)N1CCc1ccc(OS(=O)(=O)[O-])cc1
InChIInChI=1S/C34H24N2O12S2/c37-21-10-6-19(7-11-21)26-29-28-24-2-1-3-25(48-50(44,45)46)30(24)35-31(28)33(39)27(20-8-12-22(38)13-9-20)32(29)36(34(26)40)17-16-18-4-14-23(15-5-18)47-49(41,42)43/h1-15,37-39H,16-17H2,(H,41,42,43)(H,44,45,46)/p-2
InChIKeyKQLOYIARTPGKGU-UHFFFAOYSA-L
XLogP2.49
TPSA226.22 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.69
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

5,7-dihydroxy-1,4-bis(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]pyrrolo[2,3-c]carbazol-2-one
CID 135404841
[4,5'-dihydroxy-1',3,4'-tris(4-hydroxyphenyl)-3'-[2-(4-hydroxyphenyl)ethyl]-5-oxospiro[furan-2,2'-pyrrolo[3,2-g]carbazole]-7'-yl] hydrogen sulfate
CID 135539207
3,4-bis(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrole-2,5-dione
CID 163112984
3-hydroxy-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110580912
4-[2-[3-(4-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]ethyl]benzenesulfonamide
CID 110582922
3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110581436
1-[2-(4-hydroxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione
CID 63266809
4-amino-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 19363369
3-(3-methoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600377
4-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 175366961
4-[2-[3-chloro-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]ethyl]benzenesulfonamide
CID 110584213
2-[3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione
CID 58707349

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-1,4-bis(4-hydroxyphenyl)-2-oxo-3-[2-(4-sulfonatooxyphenyl)ethyl]pyrrolo[3,2-g]carbazol-7-yl] sulfate?
The IUPAC name of [5-hydroxy-1,4-bis(4-hydroxyphenyl)-2-oxo-3-[2-(4-sulfonatooxyphenyl)ethyl]pyrrolo[3,2-g]carbazol-7-yl] sulfate (CID 135760671) is [5-hydroxy-1,4-bis(4-hydroxyphenyl)-2-oxo-3-[2-(4-sulfonatooxyphenyl)ethyl]pyrrolo[3,2-g]carbazol-7-yl] sulfate.
What is the SMILES notation for [5-hydroxy-1,4-bis(4-hydroxyphenyl)-2-oxo-3-[2-(4-sulfonatooxyphenyl)ethyl]pyrrolo[3,2-g]carbazol-7-yl] sulfate?
The canonical SMILES for [5-hydroxy-1,4-bis(4-hydroxyphenyl)-2-oxo-3-[2-(4-sulfonatooxyphenyl)ethyl]pyrrolo[3,2-g]carbazol-7-yl] sulfate is O=C1C(c2ccc(O)cc2)=c2c(c(-c3ccc(O)cc3)c(O)c3c2=c2cccc(OS(=O)(=O)[O-])c2=N3)N1CCc1ccc(OS(=O)(=O)[O-])cc1.
What is the InChIKey of [5-hydroxy-1,4-bis(4-hydroxyphenyl)-2-oxo-3-[2-(4-sulfonatooxyphenyl)ethyl]pyrrolo[3,2-g]carbazol-7-yl] sulfate?
The InChIKey is KQLOYIARTPGKGU-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H24N2O12S2/c37-21-10-6-19(7-11-21)26-29-28-24-2-1-3-25(48-50(44,45)46)30(24)35-31(28)33(39)27(20-8-12-22(38)13-9-20)32(29)36(34(26)40)17-16-18-4-14-23(15-5-18)47-49(41,42)43/h1-15,37-39H,16-17H2,(H,41,42,43)(H,44,45,46)/p-2.
What are the key properties of [5-hydroxy-1,4-bis(4-hydroxyphenyl)-2-oxo-3-[2-(4-sulfonatooxyphenyl)ethyl]pyrrolo[3,2-g]carbazol-7-yl] sulfate?
[5-hydroxy-1,4-bis(4-hydroxyphenyl)-2-oxo-3-[2-(4-sulfonatooxyphenyl)ethyl]pyrrolo[3,2-g]carbazol-7-yl] sulfate has a molecular weight of 714.69 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-1,4-bis(4-hydroxyphenyl)-2-oxo-3-[2-(4-sulfonatooxyphenyl)ethyl]pyrrolo[3,2-g]carbazol-7-yl] sulfate is sourced from PubChem (CID 135760671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).