3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid

C20H10Cl2N2O5S — CID 168518715

IUPAC3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid
SMILESO=C1c2ccccc2C(=O)N1c1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12
InChIInChI=1S/C20H10Cl2N2O5S/c21-9-5-13-14-6-10(22)8-16(30(27,28)29)18(14)23-17(13)15(7-9)24-19(25)11-3-1-2-4-12(11)20(24)26/h1-8,23H,(H,27,28,29)
InChIKeyWUGGUBRANIEWGO-UHFFFAOYSA-N
MW461.28 g/mol
LogP4.68
Rot. Bonds2

About 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid

3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid (PubChem CID 168518715) has the molecular formula C20H10Cl2N2O5S and a molecular weight of 461.28 g/mol. Its IUPAC name is 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid.

Molecular Properties

Compound Name3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid
PubChem CID168518715
Molecular FormulaC20H10Cl2N2O5S
Molecular Weight461.28 g/mol
Exact Mass459.97
IUPAC Name3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid
SMILESO=C1c2ccccc2C(=O)N1c1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12
InChIInChI=1S/C20H10Cl2N2O5S/c21-9-5-13-14-6-10(22)8-16(30(27,28)29)18(14)23-17(13)15(7-9)24-19(25)11-3-1-2-4-12(11)20(24)26/h1-8,23H,(H,27,28,29)
InChIKeyWUGGUBRANIEWGO-UHFFFAOYSA-N
XLogP4.68
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.28
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 168514646
CID 168514646
CID 168522992
CID 168522992
CID 168558305
CID 168558305
CID 169330136
CID 169330136
CID 169354718
CID 169354718

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid?
The IUPAC name of 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid (CID 168518715) is 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid.
What is the SMILES notation for 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid?
The canonical SMILES for 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid is O=C1c2ccccc2C(=O)N1c1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12.
What is the InChIKey of 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid?
The InChIKey is WUGGUBRANIEWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2N2O5S/c21-9-5-13-14-6-10(22)8-16(30(27,28)29)18(14)23-17(13)15(7-9)24-19(25)11-3-1-2-4-12(11)20(24)26/h1-8,23H,(H,27,28,29).
What are the key properties of 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid?
3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid has a molecular weight of 461.28 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid is sourced from PubChem (CID 168518715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).