7-[(Z)-3-chlorobut-2-enyl]-8-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-3-methylpurine-2,6-dione

C21H20ClN7O3 — CID 135549460

IUPAC7-[(Z)-3-chlorobut-2-enyl]-8-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-3-methylpurine-2,6-dione
SMILESC=CCn1c(O)c(/N=N/c2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C(/C)Cl)c2ccccc21
InChIInChI=1S/C21H20ClN7O3/c1-4-10-28-14-8-6-5-7-13(14)15(19(28)31)25-26-20-23-17-16(29(20)11-9-12(2)22)18(30)24-21(32)27(17)3/h4-9,31H,1,10-11H2,2-3H3,(H,24,30,32)/b12-9-,26-25+
InChIKeyXITNUBDBGQBORX-AKEXAMIASA-N
MW453.89 g/mol
LogP3.83
Rot. Bonds6

About 7-[(Z)-3-chlorobut-2-enyl]-8-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-3-methylpurine-2,6-dione

7-[(Z)-3-chlorobut-2-enyl]-8-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-3-methylpurine-2,6-dione (PubChem CID 135549460) has the molecular formula C21H20ClN7O3 and a molecular weight of 453.89 g/mol. Its IUPAC name is 7-[(Z)-3-chlorobut-2-enyl]-8-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(Z)-3-chlorobut-2-enyl]-8-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-3-methylpurine-2,6-dione
PubChem CID135549460
Molecular FormulaC21H20ClN7O3
Molecular Weight453.89 g/mol
Exact Mass453.13
IUPAC Name7-[(Z)-3-chlorobut-2-enyl]-8-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-3-methylpurine-2,6-dione
SMILESC=CCn1c(O)c(/N=N/c2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C(/C)Cl)c2ccccc21
InChIInChI=1S/C21H20ClN7O3/c1-4-10-28-14-8-6-5-7-13(14)15(19(28)31)25-26-20-23-17-16(29(20)11-9-12(2)22)18(30)24-21(32)27(17)3/h4-9,31H,1,10-11H2,2-3H3,(H,24,30,32)/b12-9-,26-25+
InChIKeyXITNUBDBGQBORX-AKEXAMIASA-N
XLogP3.83
TPSA122.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-3-chlorobut-2-enyl]-8-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(Z)-3-chlorobut-2-enyl]-8-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-3-methylpurine-2,6-dione (CID 135549460) is 7-[(Z)-3-chlorobut-2-enyl]-8-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(Z)-3-chlorobut-2-enyl]-8-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(Z)-3-chlorobut-2-enyl]-8-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-3-methylpurine-2,6-dione is C=CCn1c(O)c(/N=N/c2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C(/C)Cl)c2ccccc21.
What is the InChIKey of 7-[(Z)-3-chlorobut-2-enyl]-8-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-3-methylpurine-2,6-dione?
The InChIKey is XITNUBDBGQBORX-AKEXAMIASA-N. The full InChI is InChI=1S/C21H20ClN7O3/c1-4-10-28-14-8-6-5-7-13(14)15(19(28)31)25-26-20-23-17-16(29(20)11-9-12(2)22)18(30)24-21(32)27(17)3/h4-9,31H,1,10-11H2,2-3H3,(H,24,30,32)/b12-9-,26-25+.
What are the key properties of 7-[(Z)-3-chlorobut-2-enyl]-8-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-3-methylpurine-2,6-dione?
7-[(Z)-3-chlorobut-2-enyl]-8-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-3-methylpurine-2,6-dione has a molecular weight of 453.89 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z)-3-chlorobut-2-enyl]-8-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 135549460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).