8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione

C21H15BrClN7O3 — CID 5168177

IUPAC8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(/N=N/c1c(O)[nH]c3ccc(Br)cc13)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C21H15BrClN7O3/c1-29-17-16(19(32)26-21(29)33)30(9-10-2-5-12(23)6-3-10)20(25-17)28-27-15-13-8-11(22)4-7-14(13)24-18(15)31/h2-8,24,31H,9H2,1H3,(H,26,32,33)/b28-27+
InChIKeyVBMUSQIVXOQSGJ-BYYHNAKLSA-N
MW528.75 g/mol
LogP4.49
Rot. Bonds4

About 8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione

8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 5168177) has the molecular formula C21H15BrClN7O3 and a molecular weight of 528.75 g/mol. Its IUPAC name is 8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID5168177
Molecular FormulaC21H15BrClN7O3
Molecular Weight528.75 g/mol
Exact Mass527.01
IUPAC Name8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(/N=N/c1c(O)[nH]c3ccc(Br)cc13)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C21H15BrClN7O3/c1-29-17-16(19(32)26-21(29)33)30(9-10-2-5-12(23)6-3-10)20(25-17)28-27-15-13-8-11(22)4-7-14(13)24-18(15)31/h2-8,24,31H,9H2,1H3,(H,26,32,33)/b28-27+
InChIKeyVBMUSQIVXOQSGJ-BYYHNAKLSA-N
XLogP4.49
TPSA133.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.75
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione (CID 5168177) is 8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(/N=N/c1c(O)[nH]c3ccc(Br)cc13)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is VBMUSQIVXOQSGJ-BYYHNAKLSA-N. The full InChI is InChI=1S/C21H15BrClN7O3/c1-29-17-16(19(32)26-21(29)33)30(9-10-2-5-12(23)6-3-10)20(25-17)28-27-15-13-8-11(22)4-7-14(13)24-18(15)31/h2-8,24,31H,9H2,1H3,(H,26,32,33)/b28-27+.
What are the key properties of 8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 528.75 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 5168177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).