8-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propylsulfanyl]-7H-purin-6-amine

C26H19Cl2N7OS — CID 59238904

IUPAC8-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propylsulfanyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(SCCCOc3c4[nH]c5ccc(Cl)cc5c4cc4c3[nH]c3ccc(Cl)cc34)[nH]c12
InChIInChI=1S/C26H19Cl2N7OS/c27-12-2-4-18-14(8-12)16-10-17-15-9-13(28)3-5-19(15)33-21(17)23(20(16)32-18)36-6-1-7-37-26-34-22-24(29)30-11-31-25(22)35-26/h2-5,8-11,32-33H,1,6-7H2,(H3,29,30,31,34,35)
InChIKeyUEKWBIWZIOHMNZ-UHFFFAOYSA-N
MW548.46 g/mol
LogP7.07
Rot. Bonds6

About 8-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propylsulfanyl]-7H-purin-6-amine

8-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propylsulfanyl]-7H-purin-6-amine (PubChem CID 59238904) has the molecular formula C26H19Cl2N7OS and a molecular weight of 548.46 g/mol. Its IUPAC name is 8-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propylsulfanyl]-7H-purin-6-amine.

Molecular Properties

Compound Name8-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propylsulfanyl]-7H-purin-6-amine
PubChem CID59238904
Molecular FormulaC26H19Cl2N7OS
Molecular Weight548.46 g/mol
Exact Mass547.07
IUPAC Name8-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propylsulfanyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(SCCCOc3c4[nH]c5ccc(Cl)cc5c4cc4c3[nH]c3ccc(Cl)cc34)[nH]c12
InChIInChI=1S/C26H19Cl2N7OS/c27-12-2-4-18-14(8-12)16-10-17-15-9-13(28)3-5-19(15)33-21(17)23(20(16)32-18)36-6-1-7-37-26-34-22-24(29)30-11-31-25(22)35-26/h2-5,8-11,32-33H,1,6-7H2,(H3,29,30,31,34,35)
InChIKeyUEKWBIWZIOHMNZ-UHFFFAOYSA-N
XLogP7.07
TPSA121.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.46
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propylsulfanyl]-7H-purin-6-amine?
The IUPAC name of 8-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propylsulfanyl]-7H-purin-6-amine (CID 59238904) is 8-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propylsulfanyl]-7H-purin-6-amine.
What is the SMILES notation for 8-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propylsulfanyl]-7H-purin-6-amine?
The canonical SMILES for 8-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propylsulfanyl]-7H-purin-6-amine is Nc1ncnc2nc(SCCCOc3c4[nH]c5ccc(Cl)cc5c4cc4c3[nH]c3ccc(Cl)cc34)[nH]c12.
What is the InChIKey of 8-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propylsulfanyl]-7H-purin-6-amine?
The InChIKey is UEKWBIWZIOHMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N7OS/c27-12-2-4-18-14(8-12)16-10-17-15-9-13(28)3-5-19(15)33-21(17)23(20(16)32-18)36-6-1-7-37-26-34-22-24(29)30-11-31-25(22)35-26/h2-5,8-11,32-33H,1,6-7H2,(H3,29,30,31,34,35).
What are the key properties of 8-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propylsulfanyl]-7H-purin-6-amine?
8-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propylsulfanyl]-7H-purin-6-amine has a molecular weight of 548.46 g/mol, XLogP of 7.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propylsulfanyl]-7H-purin-6-amine is sourced from PubChem (CID 59238904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).