5-bromo-3-[(4,6-dianilino-1,3,5-triazin-2-yl)diazenyl]-1H-indol-2-ol

C23H17BrN8O — CID 137117422

IUPAC5-bromo-3-[(4,6-dianilino-1,3,5-triazin-2-yl)diazenyl]-1H-indol-2-ol
SMILESOc1[nH]c2ccc(Br)cc2c1/N=N/c1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C23H17BrN8O/c24-14-11-12-18-17(13-14)19(20(33)27-18)31-32-23-29-21(25-15-7-3-1-4-8-15)28-22(30-23)26-16-9-5-2-6-10-16/h1-13,27,33H,(H2,25,26,28,29,30)/b32-31+
InChIKeyXBKBMPVODFLNCT-QNEJGDQOSA-N
MW501.35 g/mol
LogP6.72
Rot. Bonds6

About 5-bromo-3-[(4,6-dianilino-1,3,5-triazin-2-yl)diazenyl]-1H-indol-2-ol

5-bromo-3-[(4,6-dianilino-1,3,5-triazin-2-yl)diazenyl]-1H-indol-2-ol (PubChem CID 137117422) has the molecular formula C23H17BrN8O and a molecular weight of 501.35 g/mol. Its IUPAC name is 5-bromo-3-[(4,6-dianilino-1,3,5-triazin-2-yl)diazenyl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-bromo-3-[(4,6-dianilino-1,3,5-triazin-2-yl)diazenyl]-1H-indol-2-ol
PubChem CID137117422
Molecular FormulaC23H17BrN8O
Molecular Weight501.35 g/mol
Exact Mass500.07
IUPAC Name5-bromo-3-[(4,6-dianilino-1,3,5-triazin-2-yl)diazenyl]-1H-indol-2-ol
SMILESOc1[nH]c2ccc(Br)cc2c1/N=N/c1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C23H17BrN8O/c24-14-11-12-18-17(13-14)19(20(33)27-18)31-32-23-29-21(25-15-7-3-1-4-8-15)28-22(30-23)26-16-9-5-2-6-10-16/h1-13,27,33H,(H2,25,26,28,29,30)/b32-31+
InChIKeyXBKBMPVODFLNCT-QNEJGDQOSA-N
XLogP6.72
TPSA123.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.35
LogP ≤ 56.72
H-Bond Donors ≤ 54
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 5-bromo-3-[(4,6-dianilino-1,3,5-triazin-2-yl)diazenyl]-1H-indol-2-ol?
The IUPAC name of 5-bromo-3-[(4,6-dianilino-1,3,5-triazin-2-yl)diazenyl]-1H-indol-2-ol (CID 137117422) is 5-bromo-3-[(4,6-dianilino-1,3,5-triazin-2-yl)diazenyl]-1H-indol-2-ol.
What is the SMILES notation for 5-bromo-3-[(4,6-dianilino-1,3,5-triazin-2-yl)diazenyl]-1H-indol-2-ol?
The canonical SMILES for 5-bromo-3-[(4,6-dianilino-1,3,5-triazin-2-yl)diazenyl]-1H-indol-2-ol is Oc1[nH]c2ccc(Br)cc2c1/N=N/c1nc(Nc2ccccc2)nc(Nc2ccccc2)n1.
What is the InChIKey of 5-bromo-3-[(4,6-dianilino-1,3,5-triazin-2-yl)diazenyl]-1H-indol-2-ol?
The InChIKey is XBKBMPVODFLNCT-QNEJGDQOSA-N. The full InChI is InChI=1S/C23H17BrN8O/c24-14-11-12-18-17(13-14)19(20(33)27-18)31-32-23-29-21(25-15-7-3-1-4-8-15)28-22(30-23)26-16-9-5-2-6-10-16/h1-13,27,33H,(H2,25,26,28,29,30)/b32-31+.
What are the key properties of 5-bromo-3-[(4,6-dianilino-1,3,5-triazin-2-yl)diazenyl]-1H-indol-2-ol?
5-bromo-3-[(4,6-dianilino-1,3,5-triazin-2-yl)diazenyl]-1H-indol-2-ol has a molecular weight of 501.35 g/mol, XLogP of 6.72, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4,6-dianilino-1,3,5-triazin-2-yl)diazenyl]-1H-indol-2-ol is sourced from PubChem (CID 137117422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).