3-[[2-(1,3-benzodioxol-5-yl)quinazolin-4-yl]diazenyl]-5-chloro-1H-indol-2-ol

C23H14ClN5O3 — CID 137317513

IUPAC3-[[2-(1,3-benzodioxol-5-yl)quinazolin-4-yl]diazenyl]-5-chloro-1H-indol-2-ol
SMILESOc1[nH]c2ccc(Cl)cc2c1/N=N/c1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C23H14ClN5O3/c24-13-6-7-17-15(10-13)20(23(30)26-17)28-29-22-14-3-1-2-4-16(14)25-21(27-22)12-5-8-18-19(9-12)32-11-31-18/h1-10,26,30H,11H2/b29-28+
InChIKeyYRHNHZQRTMGYQA-ZQHSETAFSA-N
MW443.85 g/mol
LogP6.28
Rot. Bonds3

About 3-[[2-(1,3-benzodioxol-5-yl)quinazolin-4-yl]diazenyl]-5-chloro-1H-indol-2-ol

3-[[2-(1,3-benzodioxol-5-yl)quinazolin-4-yl]diazenyl]-5-chloro-1H-indol-2-ol (PubChem CID 137317513) has the molecular formula C23H14ClN5O3 and a molecular weight of 443.85 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-yl)quinazolin-4-yl]diazenyl]-5-chloro-1H-indol-2-ol.

Molecular Properties

Compound Name3-[[2-(1,3-benzodioxol-5-yl)quinazolin-4-yl]diazenyl]-5-chloro-1H-indol-2-ol
PubChem CID137317513
Molecular FormulaC23H14ClN5O3
Molecular Weight443.85 g/mol
Exact Mass443.08
IUPAC Name3-[[2-(1,3-benzodioxol-5-yl)quinazolin-4-yl]diazenyl]-5-chloro-1H-indol-2-ol
SMILESOc1[nH]c2ccc(Cl)cc2c1/N=N/c1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C23H14ClN5O3/c24-13-6-7-17-15(10-13)20(23(30)26-17)28-29-22-14-3-1-2-4-16(14)25-21(27-22)12-5-8-18-19(9-12)32-11-31-18/h1-10,26,30H,11H2/b29-28+
InChIKeyYRHNHZQRTMGYQA-ZQHSETAFSA-N
XLogP6.28
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.85
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[[2-(1,3-benzodioxol-5-yl)quinazolin-4-yl]diazenyl]-5-chloro-1H-indol-2-ol?
The IUPAC name of 3-[[2-(1,3-benzodioxol-5-yl)quinazolin-4-yl]diazenyl]-5-chloro-1H-indol-2-ol (CID 137317513) is 3-[[2-(1,3-benzodioxol-5-yl)quinazolin-4-yl]diazenyl]-5-chloro-1H-indol-2-ol.
What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-yl)quinazolin-4-yl]diazenyl]-5-chloro-1H-indol-2-ol?
The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-yl)quinazolin-4-yl]diazenyl]-5-chloro-1H-indol-2-ol is Oc1[nH]c2ccc(Cl)cc2c1/N=N/c1nc(-c2ccc3c(c2)OCO3)nc2ccccc12.
What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-yl)quinazolin-4-yl]diazenyl]-5-chloro-1H-indol-2-ol?
The InChIKey is YRHNHZQRTMGYQA-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H14ClN5O3/c24-13-6-7-17-15(10-13)20(23(30)26-17)28-29-22-14-3-1-2-4-16(14)25-21(27-22)12-5-8-18-19(9-12)32-11-31-18/h1-10,26,30H,11H2/b29-28+.
What are the key properties of 3-[[2-(1,3-benzodioxol-5-yl)quinazolin-4-yl]diazenyl]-5-chloro-1H-indol-2-ol?
3-[[2-(1,3-benzodioxol-5-yl)quinazolin-4-yl]diazenyl]-5-chloro-1H-indol-2-ol has a molecular weight of 443.85 g/mol, XLogP of 6.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzodioxol-5-yl)quinazolin-4-yl]diazenyl]-5-chloro-1H-indol-2-ol is sourced from PubChem (CID 137317513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).