3,6-dichloro-8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-9H-carbazole-1-sulfonic acid

C18H13Cl2N3O6S — CID 168558305

IUPAC3,6-dichloro-8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-9H-carbazole-1-sulfonic acid
SMILESO=C1C=C(Nc2cc(Cl)cc3c2[nH]c2c(S(=O)(=O)O)cc(Cl)cc23)C(=O)N1CCO
InChIInChI=1S/C18H13Cl2N3O6S/c19-8-3-10-11-4-9(20)6-14(30(27,28)29)17(11)22-16(10)12(5-8)21-13-7-15(25)23(1-2-24)18(13)26/h3-7,21-22,24H,1-2H2,(H,27,28,29)
InChIKeyJYLDBGPPNCQARX-UHFFFAOYSA-N
MW470.29 g/mol
LogP2.53
Rot. Bonds5

About 3,6-dichloro-8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-9H-carbazole-1-sulfonic acid

3,6-dichloro-8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-9H-carbazole-1-sulfonic acid (PubChem CID 168558305) has the molecular formula C18H13Cl2N3O6S and a molecular weight of 470.29 g/mol. Its IUPAC name is 3,6-dichloro-8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-9H-carbazole-1-sulfonic acid.

Molecular Properties

Compound Name3,6-dichloro-8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-9H-carbazole-1-sulfonic acid
PubChem CID168558305
Molecular FormulaC18H13Cl2N3O6S
Molecular Weight470.29 g/mol
Exact Mass468.99
IUPAC Name3,6-dichloro-8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-9H-carbazole-1-sulfonic acid
SMILESO=C1C=C(Nc2cc(Cl)cc3c2[nH]c2c(S(=O)(=O)O)cc(Cl)cc23)C(=O)N1CCO
InChIInChI=1S/C18H13Cl2N3O6S/c19-8-3-10-11-4-9(20)6-14(30(27,28)29)17(11)22-16(10)12(5-8)21-13-7-15(25)23(1-2-24)18(13)26/h3-7,21-22,24H,1-2H2,(H,27,28,29)
InChIKeyJYLDBGPPNCQARX-UHFFFAOYSA-N
XLogP2.53
TPSA139.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.29
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,6-dichloro-8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-9H-carbazole-1-sulfonic acid with MolForge

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Related Compounds

(2S)-N-[3,6-dichloro-8-(decylsulfamoyl)-9H-carbazol-1-yl]pyrrolidine-2-carboxamide
CID 122208674
C12H8Cl2N2O3S
CID 124928093
3,6-dichloro-8-pyrrolidin-1-yl-9H-carbazole-1-sulfonic acid
CID 168514646
3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid
CID 168518715
3,6-dichloro-8-[(2-cyanoacetyl)amino]-9H-carbazole-1-sulfonic acid
CID 168522992
3,6-dichloro-8-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-9H-carbazole-1-sulfonic acid
CID 168563285
3,6-dichloro-8-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-9H-carbazole-1-sulfonic acid
CID 168568199
3,6-dichloro-8-(2,3-dihydroxypropylamino)-9H-carbazole-1-sulfonic acid
CID 168595225
8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid
CID 168634703
3,6-dichloro-8-[(3-chloro-2-hydroxypropyl)amino]-9H-carbazole-1-sulfonic acid
CID 168639537
8-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid
CID 168649223
3,6-dichloro-8-formamido-9H-carbazole-1-sulfonic acid
CID 168652530

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-9H-carbazole-1-sulfonic acid?
The IUPAC name of 3,6-dichloro-8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-9H-carbazole-1-sulfonic acid (CID 168558305) is 3,6-dichloro-8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-9H-carbazole-1-sulfonic acid.
What is the SMILES notation for 3,6-dichloro-8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-9H-carbazole-1-sulfonic acid?
The canonical SMILES for 3,6-dichloro-8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-9H-carbazole-1-sulfonic acid is O=C1C=C(Nc2cc(Cl)cc3c2[nH]c2c(S(=O)(=O)O)cc(Cl)cc23)C(=O)N1CCO.
What is the InChIKey of 3,6-dichloro-8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-9H-carbazole-1-sulfonic acid?
The InChIKey is JYLDBGPPNCQARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O6S/c19-8-3-10-11-4-9(20)6-14(30(27,28)29)17(11)22-16(10)12(5-8)21-13-7-15(25)23(1-2-24)18(13)26/h3-7,21-22,24H,1-2H2,(H,27,28,29).
What are the key properties of 3,6-dichloro-8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-9H-carbazole-1-sulfonic acid?
3,6-dichloro-8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-9H-carbazole-1-sulfonic acid has a molecular weight of 470.29 g/mol, XLogP of 2.53, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-9H-carbazole-1-sulfonic acid is sourced from PubChem (CID 168558305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).