3-[(4-bromo-3-methylphenyl)diazenyl]-5,7-difluoro-1-(thietan-3-yl)indol-2-ol

C18H14BrF2N3OS — CID 136867785

IUPAC3-[(4-bromo-3-methylphenyl)diazenyl]-5,7-difluoro-1-(thietan-3-yl)indol-2-ol
SMILESCc1cc(/N=N/c2c(O)n(C3CSC3)c3c(F)cc(F)cc23)ccc1Br
InChIInChI=1S/C18H14BrF2N3OS/c1-9-4-11(2-3-14(9)19)22-23-16-13-5-10(20)6-15(21)17(13)24(18(16)25)12-7-26-8-12/h2-6,12,25H,7-8H2,1H3/b23-22+
InChIKeyWRFGIYIYGVQRRW-GHVJWSGMSA-N
MW438.30 g/mol
LogP6.40
Rot. Bonds3

About 3-[(4-bromo-3-methylphenyl)diazenyl]-5,7-difluoro-1-(thietan-3-yl)indol-2-ol

3-[(4-bromo-3-methylphenyl)diazenyl]-5,7-difluoro-1-(thietan-3-yl)indol-2-ol (PubChem CID 136867785) has the molecular formula C18H14BrF2N3OS and a molecular weight of 438.30 g/mol. Its IUPAC name is 3-[(4-bromo-3-methylphenyl)diazenyl]-5,7-difluoro-1-(thietan-3-yl)indol-2-ol.

Molecular Properties

Compound Name3-[(4-bromo-3-methylphenyl)diazenyl]-5,7-difluoro-1-(thietan-3-yl)indol-2-ol
PubChem CID136867785
Molecular FormulaC18H14BrF2N3OS
Molecular Weight438.30 g/mol
Exact Mass437.00
IUPAC Name3-[(4-bromo-3-methylphenyl)diazenyl]-5,7-difluoro-1-(thietan-3-yl)indol-2-ol
SMILESCc1cc(/N=N/c2c(O)n(C3CSC3)c3c(F)cc(F)cc23)ccc1Br
InChIInChI=1S/C18H14BrF2N3OS/c1-9-4-11(2-3-14(9)19)22-23-16-13-5-10(20)6-15(21)17(13)24(18(16)25)12-7-26-8-12/h2-6,12,25H,7-8H2,1H3/b23-22+
InChIKeyWRFGIYIYGVQRRW-GHVJWSGMSA-N
XLogP6.40
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.30
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(4-bromo-3-methylphenyl)diazenyl]-5,7-difluoro-1-(thietan-3-yl)indol-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-methylphenyl)diazenyl]-5,7-difluoro-1-(thietan-3-yl)indol-2-ol?
The IUPAC name of 3-[(4-bromo-3-methylphenyl)diazenyl]-5,7-difluoro-1-(thietan-3-yl)indol-2-ol (CID 136867785) is 3-[(4-bromo-3-methylphenyl)diazenyl]-5,7-difluoro-1-(thietan-3-yl)indol-2-ol.
What is the SMILES notation for 3-[(4-bromo-3-methylphenyl)diazenyl]-5,7-difluoro-1-(thietan-3-yl)indol-2-ol?
The canonical SMILES for 3-[(4-bromo-3-methylphenyl)diazenyl]-5,7-difluoro-1-(thietan-3-yl)indol-2-ol is Cc1cc(/N=N/c2c(O)n(C3CSC3)c3c(F)cc(F)cc23)ccc1Br.
What is the InChIKey of 3-[(4-bromo-3-methylphenyl)diazenyl]-5,7-difluoro-1-(thietan-3-yl)indol-2-ol?
The InChIKey is WRFGIYIYGVQRRW-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H14BrF2N3OS/c1-9-4-11(2-3-14(9)19)22-23-16-13-5-10(20)6-15(21)17(13)24(18(16)25)12-7-26-8-12/h2-6,12,25H,7-8H2,1H3/b23-22+.
What are the key properties of 3-[(4-bromo-3-methylphenyl)diazenyl]-5,7-difluoro-1-(thietan-3-yl)indol-2-ol?
3-[(4-bromo-3-methylphenyl)diazenyl]-5,7-difluoro-1-(thietan-3-yl)indol-2-ol has a molecular weight of 438.30 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-methylphenyl)diazenyl]-5,7-difluoro-1-(thietan-3-yl)indol-2-ol is sourced from PubChem (CID 136867785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).