3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole

C30H21BrF4N2O4S2 — CID 158503491

IUPAC3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3cc(F)cc(F)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cc(F)cc(F)c32)cc1
InChIInChI=1S/C15H10BrF2NO2S.C15H11F2NO2S/c1-9-2-4-11(5-3-9)22(20,21)19-8-13(16)12-6-10(17)7-14(18)15(12)19;1-10-2-4-13(5-3-10)21(19,20)18-7-6-11-8-12(16)9-14(17)15(11)18/h2-8H,1H3;2-9H,1H3
InChIKeyHKEOTWGMHGEBIJ-UHFFFAOYSA-N
MW693.54 g/mol
LogP7.69
Rot. Bonds4

About 3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole

3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole (PubChem CID 158503491) has the molecular formula C30H21BrF4N2O4S2 and a molecular weight of 693.54 g/mol. Its IUPAC name is 3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole
PubChem CID158503491
Molecular FormulaC30H21BrF4N2O4S2
Molecular Weight693.54 g/mol
Exact Mass692.01
IUPAC Name3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3cc(F)cc(F)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cc(F)cc(F)c32)cc1
InChIInChI=1S/C15H10BrF2NO2S.C15H11F2NO2S/c1-9-2-4-11(5-3-9)22(20,21)19-8-13(16)12-6-10(17)7-14(18)15(12)19;1-10-2-4-13(5-3-10)21(19,20)18-7-6-11-8-12(16)9-14(17)15(11)18/h2-8H,1H3;2-9H,1H3
InChIKeyHKEOTWGMHGEBIJ-UHFFFAOYSA-N
XLogP7.69
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.54
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole with MolForge

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

Launch Full Analysis

Related Compounds

3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole
CID 118871807
methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate
CID 139561572
5-fluoro-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137352450
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
2-[1-(2-bromo-4-methylphenyl)sulfonyl-5,7-difluoroindol-3-yl]-N,N-dimethylethanamine
CID 69361965
3-bromo-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 146169458
3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138685285
3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde
CID 15541239
5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole
CID 132573373
7-bromo-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 173164693
cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine
CID 140961512
tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 129181815

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole (CID 158503491) is 3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole is Cc1ccc(S(=O)(=O)n2cc(Br)c3cc(F)cc(F)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cc(F)cc(F)c32)cc1.
What is the InChIKey of 3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole?
The InChIKey is HKEOTWGMHGEBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2NO2S.C15H11F2NO2S/c1-9-2-4-11(5-3-9)22(20,21)19-8-13(16)12-6-10(17)7-14(18)15(12)19;1-10-2-4-13(5-3-10)21(19,20)18-7-6-11-8-12(16)9-14(17)15(11)18/h2-8H,1H3;2-9H,1H3.
What are the key properties of 3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole?
3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole has a molecular weight of 693.54 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 158503491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).