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

C15H14Cl2N2O5S — CID 168595225

IUPAC3,6-dichloro-8-(2,3-dihydroxypropylamino)-9H-carbazole-1-sulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)cc2c1[nH]c1c(NCC(O)CO)cc(Cl)cc12
InChIInChI=1S/C15H14Cl2N2O5S/c16-7-1-10-11-2-8(17)4-13(25(22,23)24)15(11)19-14(10)12(3-7)18-5-9(21)6-20/h1-4,9,18-21H,5-6H2,(H,22,23,24)
InChIKeyWPWIQOUQOIWMTJ-UHFFFAOYSA-N
MW405.26 g/mol
LogP2.64
Rot. Bonds5

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

3,6-dichloro-8-(2,3-dihydroxypropylamino)-9H-carbazole-1-sulfonic acid (PubChem CID 168595225) has the molecular formula C15H14Cl2N2O5S and a molecular weight of 405.26 g/mol. Its IUPAC name is 3,6-dichloro-8-(2,3-dihydroxypropylamino)-9H-carbazole-1-sulfonic acid.

Molecular Properties

Compound Name3,6-dichloro-8-(2,3-dihydroxypropylamino)-9H-carbazole-1-sulfonic acid
PubChem CID168595225
Molecular FormulaC15H14Cl2N2O5S
Molecular Weight405.26 g/mol
Exact Mass404.00
IUPAC Name3,6-dichloro-8-(2,3-dihydroxypropylamino)-9H-carbazole-1-sulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)cc2c1[nH]c1c(NCC(O)CO)cc(Cl)cc12
InChIInChI=1S/C15H14Cl2N2O5S/c16-7-1-10-11-2-8(17)4-13(25(22,23)24)15(11)19-14(10)12(3-7)18-5-9(21)6-20/h1-4,9,18-21H,5-6H2,(H,22,23,24)
InChIKeyWPWIQOUQOIWMTJ-UHFFFAOYSA-N
XLogP2.64
TPSA122.65 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 52.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-8-(2,3-dihydroxypropylamino)-9H-carbazole-1-sulfonic acid?
The IUPAC name of 3,6-dichloro-8-(2,3-dihydroxypropylamino)-9H-carbazole-1-sulfonic acid (CID 168595225) is 3,6-dichloro-8-(2,3-dihydroxypropylamino)-9H-carbazole-1-sulfonic acid.
What is the SMILES notation for 3,6-dichloro-8-(2,3-dihydroxypropylamino)-9H-carbazole-1-sulfonic acid?
The canonical SMILES for 3,6-dichloro-8-(2,3-dihydroxypropylamino)-9H-carbazole-1-sulfonic acid is O=S(=O)(O)c1cc(Cl)cc2c1[nH]c1c(NCC(O)CO)cc(Cl)cc12.
What is the InChIKey of 3,6-dichloro-8-(2,3-dihydroxypropylamino)-9H-carbazole-1-sulfonic acid?
The InChIKey is WPWIQOUQOIWMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O5S/c16-7-1-10-11-2-8(17)4-13(25(22,23)24)15(11)19-14(10)12(3-7)18-5-9(21)6-20/h1-4,9,18-21H,5-6H2,(H,22,23,24).
What are the key properties of 3,6-dichloro-8-(2,3-dihydroxypropylamino)-9H-carbazole-1-sulfonic acid?
3,6-dichloro-8-(2,3-dihydroxypropylamino)-9H-carbazole-1-sulfonic acid has a molecular weight of 405.26 g/mol, XLogP of 2.64, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-8-(2,3-dihydroxypropylamino)-9H-carbazole-1-sulfonic acid is sourced from PubChem (CID 168595225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).