1-[(4-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)diazenyl]indol-2-ol

C21H18ClN5O — CID 5197153

IUPAC1-[(4-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)diazenyl]indol-2-ol
SMILESCc1cc(C)nc(/N=N/c2c(O)n(Cc3ccc(Cl)cc3)c3ccccc23)n1
InChIInChI=1S/C21H18ClN5O/c1-13-11-14(2)24-21(23-13)26-25-19-17-5-3-4-6-18(17)27(20(19)28)12-15-7-9-16(22)10-8-15/h3-11,28H,12H2,1-2H3/b26-25+
InChIKeyZWZHUUPFBHRHCK-OCEACIFDSA-N
MW391.86 g/mol
LogP5.87
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)diazenyl]indol-2-ol

1-[(4-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)diazenyl]indol-2-ol (PubChem CID 5197153) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)diazenyl]indol-2-ol.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)diazenyl]indol-2-ol
PubChem CID5197153
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)diazenyl]indol-2-ol
SMILESCc1cc(C)nc(/N=N/c2c(O)n(Cc3ccc(Cl)cc3)c3ccccc23)n1
InChIInChI=1S/C21H18ClN5O/c1-13-11-14(2)24-21(23-13)26-25-19-17-5-3-4-6-18(17)27(20(19)28)12-15-7-9-16(22)10-8-15/h3-11,28H,12H2,1-2H3/b26-25+
InChIKeyZWZHUUPFBHRHCK-OCEACIFDSA-N
XLogP5.87
TPSA75.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.86
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[(4-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)diazenyl]indol-2-ol?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)diazenyl]indol-2-ol (CID 5197153) is 1-[(4-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)diazenyl]indol-2-ol.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)diazenyl]indol-2-ol?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)diazenyl]indol-2-ol is Cc1cc(C)nc(/N=N/c2c(O)n(Cc3ccc(Cl)cc3)c3ccccc23)n1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)diazenyl]indol-2-ol?
The InChIKey is ZWZHUUPFBHRHCK-OCEACIFDSA-N. The full InChI is InChI=1S/C21H18ClN5O/c1-13-11-14(2)24-21(23-13)26-25-19-17-5-3-4-6-18(17)27(20(19)28)12-15-7-9-16(22)10-8-15/h3-11,28H,12H2,1-2H3/b26-25+.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)diazenyl]indol-2-ol?
1-[(4-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)diazenyl]indol-2-ol has a molecular weight of 391.86 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)diazenyl]indol-2-ol is sourced from PubChem (CID 5197153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).