1-(benzenesulfonyl)-3-bromo-5-fluoroindole;1-(benzenesulfonyl)-5-fluoroindole;5-fluoro-1H-indole;molecular bromine

C36H25Br3F3N3O4S2 — CID 158574033

IUPAC1-(benzenesulfonyl)-3-bromo-5-fluoroindole;1-(benzenesulfonyl)-5-fluoroindole;5-fluoro-1H-indole;molecular bromine
SMILESBrBr.Fc1ccc2[nH]ccc2c1.O=S(=O)(c1ccccc1)n1cc(Br)c2cc(F)ccc21.O=S(=O)(c1ccccc1)n1ccc2cc(F)ccc21
InChIInChI=1S/C14H9BrFNO2S.C14H10FNO2S.C8H6FN.Br2/c15-13-9-17(14-7-6-10(16)8-12(13)14)20(18,19)11-4-2-1-3-5-11;15-12-6-7-14-11(10-12)8-9-16(14)19(17,18)13-4-2-1-3-5-13;9-7-1-2-8-6(5-7)3-4-10-8;1-2/h1-9H;1-10H;1-5,10H;
InChIKeyHSLAJWZXYOWLBP-UHFFFAOYSA-N
MW924.45 g/mol
LogP10.80
Rot. Bonds4

About 1-(benzenesulfonyl)-3-bromo-5-fluoroindole;1-(benzenesulfonyl)-5-fluoroindole;5-fluoro-1H-indole;molecular bromine

1-(benzenesulfonyl)-3-bromo-5-fluoroindole;1-(benzenesulfonyl)-5-fluoroindole;5-fluoro-1H-indole;molecular bromine (PubChem CID 158574033) has the molecular formula C36H25Br3F3N3O4S2 and a molecular weight of 924.45 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromo-5-fluoroindole;1-(benzenesulfonyl)-5-fluoroindole;5-fluoro-1H-indole;molecular bromine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-bromo-5-fluoroindole;1-(benzenesulfonyl)-5-fluoroindole;5-fluoro-1H-indole;molecular bromine
PubChem CID158574033
Molecular FormulaC36H25Br3F3N3O4S2
Molecular Weight924.45 g/mol
Exact Mass920.88
IUPAC Name1-(benzenesulfonyl)-3-bromo-5-fluoroindole;1-(benzenesulfonyl)-5-fluoroindole;5-fluoro-1H-indole;molecular bromine
SMILESBrBr.Fc1ccc2[nH]ccc2c1.O=S(=O)(c1ccccc1)n1cc(Br)c2cc(F)ccc21.O=S(=O)(c1ccccc1)n1ccc2cc(F)ccc21
InChIInChI=1S/C14H9BrFNO2S.C14H10FNO2S.C8H6FN.Br2/c15-13-9-17(14-7-6-10(16)8-12(13)14)20(18,19)11-4-2-1-3-5-11;15-12-6-7-14-11(10-12)8-9-16(14)19(17,18)13-4-2-1-3-5-13;9-7-1-2-8-6(5-7)3-4-10-8;1-2/h1-9H;1-10H;1-5,10H;
InChIKeyHSLAJWZXYOWLBP-UHFFFAOYSA-N
XLogP10.80
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.45
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11407867
4-bromo-N-[3-[[(2S)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11750876
1-(2-Bromo-benzenesulfonyl)-3-(S)-1-pyrrolidin-2-ylmethyl-1H-indole
CID 44403052
N-(1-(1H-indol-3-yl)propan-2-yl)-4-bromo-2,5-difluorobenzenesulfonamide
CID 44431146
N-[2-[2-[[3-(2-aminoethyl)-6-bromo-1H-indol-2-yl]-[1-(benzenesulfonyl)indol-3-yl]methyl]-6-bromo-1H-indol-3-yl]ethyl]-2,2,2-trifluoroacetamide
CID 44454668
4-bromo-N-[2-[2-[[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-1H-indol-2-yl]-(4-fluorophenyl)methyl]-1H-indol-3-yl]ethyl]benzenesulfonamide
CID 145954433
N-[2-[2-[(4-bromophenyl)-[3-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1H-indol-2-yl]methyl]-1H-indol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 145956423
4-bromo-N-[2-[2-[[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-1H-indol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]benzenesulfonamide
CID 145959349
N-(4-(bis(5-bromo-1H-indol-3-yl)methyl)phenyl)naphthalene-2-sulfonamide (4c)
CID 122164677
6-Bromo-3-[6-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-(trifluoromethyl)-2-pyridinyl]-1-(4-methylphenyl)sulfonylindole
CID 403580
4-bromo-2-fluoro-N-(1H-indol-5-yl)benzenesulfonamide
CID 116528460
4-bromo-2-fluoro-N-[(2S)-1-(1H-indol-3-yl)pent-4-en-2-yl]benzenesulfonamide
CID 155513219

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-bromo-5-fluoroindole;1-(benzenesulfonyl)-5-fluoroindole;5-fluoro-1H-indole;molecular bromine?
The IUPAC name of 1-(benzenesulfonyl)-3-bromo-5-fluoroindole;1-(benzenesulfonyl)-5-fluoroindole;5-fluoro-1H-indole;molecular bromine (CID 158574033) is 1-(benzenesulfonyl)-3-bromo-5-fluoroindole;1-(benzenesulfonyl)-5-fluoroindole;5-fluoro-1H-indole;molecular bromine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-bromo-5-fluoroindole;1-(benzenesulfonyl)-5-fluoroindole;5-fluoro-1H-indole;molecular bromine?
The canonical SMILES for 1-(benzenesulfonyl)-3-bromo-5-fluoroindole;1-(benzenesulfonyl)-5-fluoroindole;5-fluoro-1H-indole;molecular bromine is BrBr.Fc1ccc2[nH]ccc2c1.O=S(=O)(c1ccccc1)n1cc(Br)c2cc(F)ccc21.O=S(=O)(c1ccccc1)n1ccc2cc(F)ccc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-bromo-5-fluoroindole;1-(benzenesulfonyl)-5-fluoroindole;5-fluoro-1H-indole;molecular bromine?
The InChIKey is HSLAJWZXYOWLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO2S.C14H10FNO2S.C8H6FN.Br2/c15-13-9-17(14-7-6-10(16)8-12(13)14)20(18,19)11-4-2-1-3-5-11;15-12-6-7-14-11(10-12)8-9-16(14)19(17,18)13-4-2-1-3-5-13;9-7-1-2-8-6(5-7)3-4-10-8;1-2/h1-9H;1-10H;1-5,10H;.
What are the key properties of 1-(benzenesulfonyl)-3-bromo-5-fluoroindole;1-(benzenesulfonyl)-5-fluoroindole;5-fluoro-1H-indole;molecular bromine?
1-(benzenesulfonyl)-3-bromo-5-fluoroindole;1-(benzenesulfonyl)-5-fluoroindole;5-fluoro-1H-indole;molecular bromine has a molecular weight of 924.45 g/mol, XLogP of 10.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-bromo-5-fluoroindole;1-(benzenesulfonyl)-5-fluoroindole;5-fluoro-1H-indole;molecular bromine is sourced from PubChem (CID 158574033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).