8-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,6-dichloro-9H-carbazole-1-sulfonic acid

C19H10Cl2N4O6S — CID 169330136

IUPAC8-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,6-dichloro-9H-carbazole-1-sulfonic acid
SMILESNc1c2c(cc(=O)n1-c1cc(Cl)cc3c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc13)C(=O)NC2=O
InChIInChI=1S/C19H10Cl2N4O6S/c20-6-1-8-9-2-7(21)4-12(32(29,30)31)16(9)23-15(8)11(3-6)25-13(26)5-10-14(17(25)22)19(28)24-18(10)27/h1-5,23H,22H2,(H,24,27,28)(H,29,30,31)
InChIKeyNJLGFKFKJRUMBA-UHFFFAOYSA-N
MW493.28 g/mol
LogP2.49
Rot. Bonds2

About 8-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,6-dichloro-9H-carbazole-1-sulfonic acid

8-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,6-dichloro-9H-carbazole-1-sulfonic acid (PubChem CID 169330136) has the molecular formula C19H10Cl2N4O6S and a molecular weight of 493.28 g/mol. Its IUPAC name is 8-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,6-dichloro-9H-carbazole-1-sulfonic acid.

Molecular Properties

Compound Name8-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,6-dichloro-9H-carbazole-1-sulfonic acid
PubChem CID169330136
Molecular FormulaC19H10Cl2N4O6S
Molecular Weight493.28 g/mol
Exact Mass491.97
IUPAC Name8-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,6-dichloro-9H-carbazole-1-sulfonic acid
SMILESNc1c2c(cc(=O)n1-c1cc(Cl)cc3c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc13)C(=O)NC2=O
InChIInChI=1S/C19H10Cl2N4O6S/c20-6-1-8-9-2-7(21)4-12(32(29,30)31)16(9)23-15(8)11(3-6)25-13(26)5-10-14(17(25)22)19(28)24-18(10)27/h1-5,23H,22H2,(H,24,27,28)(H,29,30,31)
InChIKeyNJLGFKFKJRUMBA-UHFFFAOYSA-N
XLogP2.49
TPSA164.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.28
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,6-dichloro-9H-carbazole-1-sulfonic acid?
The IUPAC name of 8-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,6-dichloro-9H-carbazole-1-sulfonic acid (CID 169330136) is 8-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,6-dichloro-9H-carbazole-1-sulfonic acid.
What is the SMILES notation for 8-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,6-dichloro-9H-carbazole-1-sulfonic acid?
The canonical SMILES for 8-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,6-dichloro-9H-carbazole-1-sulfonic acid is Nc1c2c(cc(=O)n1-c1cc(Cl)cc3c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc13)C(=O)NC2=O.
What is the InChIKey of 8-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,6-dichloro-9H-carbazole-1-sulfonic acid?
The InChIKey is NJLGFKFKJRUMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2N4O6S/c20-6-1-8-9-2-7(21)4-12(32(29,30)31)16(9)23-15(8)11(3-6)25-13(26)5-10-14(17(25)22)19(28)24-18(10)27/h1-5,23H,22H2,(H,24,27,28)(H,29,30,31).
What are the key properties of 8-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,6-dichloro-9H-carbazole-1-sulfonic acid?
8-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,6-dichloro-9H-carbazole-1-sulfonic acid has a molecular weight of 493.28 g/mol, XLogP of 2.49, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,6-dichloro-9H-carbazole-1-sulfonic acid is sourced from PubChem (CID 169330136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).