3-bromo-2-methylbenzenesulfonyl chloride;5-fluoro-1H-indole-3-carbaldehyde;methane;methyl 3-[1-(3-bromo-2-methylphenyl)sulfonyl-5-fluoroindol-3-yl]propanoate;methyl 3-(5-fluoro-1H-indol-3-yl)propanoate;methyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate;methyl 3-[5-fluoro-1-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoate;[4-(trifluoromethoxy)phenyl]boronic acid

C94H86BBr2ClF11N5O19S3 — CID 159012245

IUPAC3-bromo-2-methylbenzenesulfonyl chloride;5-fluoro-1H-indole-3-carbaldehyde;methane;methyl 3-[1-(3-bromo-2-methylphenyl)sulfonyl-5-fluoroindol-3-yl]propanoate;methyl 3-(5-fluoro-1H-indol-3-yl)propanoate;methyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate;methyl 3-[5-fluoro-1-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoate;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESC.C.COC(=O)/C=C/c1c[nH]c2ccc(F)cc12.COC(=O)CCc1c[nH]c2ccc(F)cc12.COC(=O)CCc1cn(S(=O)(=O)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2C)c2ccc(F)cc12.COC(=O)CCc1cn(S(=O)(=O)c2cccc(Br)c2C)c2ccc(F)cc12.Cc1c(Br)cccc1S(=O)(=O)Cl.O=Cc1c[nH]c2ccc(F)cc12.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H21F4NO5S.C19H17BrFNO4S.C12H12FNO2.C12H10FNO2.C9H6FNO.C7H6BF3O3.C7H6BrClO2S.2CH4/c1-16-21(17-6-10-20(11-7-17)36-26(28,29)30)4-3-5-24(16)37(33,34)31-15-18(8-13-25(32)35-2)22-14-19(27)9-12-23(22)31;1-12-16(20)4-3-5-18(12)27(24,25)22-11-13(6-9-19(23)26-2)15-10-14(21)7-8-17(15)22;2*1-16-12(15)5-2-8-7-14-11-4-3-9(13)6-10(8)11;10-7-1-2-9-8(3-7)6(5-12)4-11-9;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;1-5-6(8)3-2-4-7(5)12(9,10)11;;/h3-7,9-12,14-15H,8,13H2,1-2H3;3-5,7-8,10-11H,6,9H2,1-2H3;3-4,6-7,14H,2,5H2,1H3;2-7,14H,1H3;1-5,11H;1-4,12-13H;2-4H,1H3;2*1H4/b;;;5-2+;;;;;
InChIKeyJSQGNNLQRAEGSC-KXUCCDJYSA-N
MW2100.99 g/mol
LogP21.44
Rot. Bonds21

About 3-bromo-2-methylbenzenesulfonyl chloride;5-fluoro-1H-indole-3-carbaldehyde;methane;methyl 3-[1-(3-bromo-2-methylphenyl)sulfonyl-5-fluoroindol-3-yl]propanoate;methyl 3-(5-fluoro-1H-indol-3-yl)propanoate;methyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate;methyl 3-[5-fluoro-1-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoate;[4-(trifluoromethoxy)phenyl]boronic acid

3-bromo-2-methylbenzenesulfonyl chloride;5-fluoro-1H-indole-3-carbaldehyde;methane;methyl 3-[1-(3-bromo-2-methylphenyl)sulfonyl-5-fluoroindol-3-yl]propanoate;methyl 3-(5-fluoro-1H-indol-3-yl)propanoate;methyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate;methyl 3-[5-fluoro-1-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoate;[4-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 159012245) has the molecular formula C94H86BBr2ClF11N5O19S3 and a molecular weight of 2100.99 g/mol. Its IUPAC name is 3-bromo-2-methylbenzenesulfonyl chloride;5-fluoro-1H-indole-3-carbaldehyde;methane;methyl 3-[1-(3-bromo-2-methylphenyl)sulfonyl-5-fluoroindol-3-yl]propanoate;methyl 3-(5-fluoro-1H-indol-3-yl)propanoate;methyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate;methyl 3-[5-fluoro-1-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoate;[4-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name3-bromo-2-methylbenzenesulfonyl chloride;5-fluoro-1H-indole-3-carbaldehyde;methane;methyl 3-[1-(3-bromo-2-methylphenyl)sulfonyl-5-fluoroindol-3-yl]propanoate;methyl 3-(5-fluoro-1H-indol-3-yl)propanoate;methyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate;methyl 3-[5-fluoro-1-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoate;[4-(trifluoromethoxy)phenyl]boronic acid
PubChem CID159012245
Molecular FormulaC94H86BBr2ClF11N5O19S3
Molecular Weight2100.99 g/mol
Exact Mass2097.31
IUPAC Name3-bromo-2-methylbenzenesulfonyl chloride;5-fluoro-1H-indole-3-carbaldehyde;methane;methyl 3-[1-(3-bromo-2-methylphenyl)sulfonyl-5-fluoroindol-3-yl]propanoate;methyl 3-(5-fluoro-1H-indol-3-yl)propanoate;methyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate;methyl 3-[5-fluoro-1-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoate;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESC.C.COC(=O)/C=C/c1c[nH]c2ccc(F)cc12.COC(=O)CCc1c[nH]c2ccc(F)cc12.COC(=O)CCc1cn(S(=O)(=O)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2C)c2ccc(F)cc12.COC(=O)CCc1cn(S(=O)(=O)c2cccc(Br)c2C)c2ccc(F)cc12.Cc1c(Br)cccc1S(=O)(=O)Cl.O=Cc1c[nH]c2ccc(F)cc12.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H21F4NO5S.C19H17BrFNO4S.C12H12FNO2.C12H10FNO2.C9H6FNO.C7H6BF3O3.C7H6BrClO2S.2CH4/c1-16-21(17-6-10-20(11-7-17)36-26(28,29)30)4-3-5-24(16)37(33,34)31-15-18(8-13-25(32)35-2)22-14-19(27)9-12-23(22)31;1-12-16(20)4-3-5-18(12)27(24,25)22-11-13(6-9-19(23)26-2)15-10-14(21)7-8-17(15)22;2*1-16-12(15)5-2-8-7-14-11-4-3-9(13)6-10(8)11;10-7-1-2-9-8(3-7)6(5-12)4-11-9;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;1-5-6(8)3-2-4-7(5)12(9,10)11;;/h3-7,9-12,14-15H,8,13H2,1-2H3;3-5,7-8,10-11H,6,9H2,1-2H3;3-4,6-7,14H,2,5H2,1H3;2-7,14H,1H3;1-5,11H;1-4,12-13H;2-4H,1H3;2*1H4/b;;;5-2+;;;;;
InChIKeyJSQGNNLQRAEGSC-KXUCCDJYSA-N
XLogP21.44
TPSA340.84 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002100.99
LogP ≤ 521.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-methylbenzenesulfonyl chloride;5-fluoro-1H-indole-3-carbaldehyde;methyl 3-[1-(3-bromo-2-methylphenyl)sulfonyl-5-fluoroindol-3-yl]propanoate;methyl 3-(5-fluoro-1H-indol-3-yl)propanoate;methyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate;methyl 3-[5-fluoro-1-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoate;[4-(trifluoromethoxy)phenyl]boronic acid
CID 158814962
5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl 3-(5-phenyl-1H-indol-3-yl)propanoate;bis(methyl 3-[5-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate);phenylboronic acid;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride
CID 159687680
5-bromothiophene-2-sulfonyl chloride;ethyl 3-[1-(5-bromothiophen-2-yl)sulfonyl-5-methoxyindol-3-yl]propanoate;ethyl 3-(5-methoxy-1H-indol-3-yl)propanoate;ethyl (E)-3-(5-methoxy-1H-indol-3-yl)prop-2-enoate;ethyl 3-[5-methoxy-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoate;5-methoxy-1H-indole-3-carbaldehyde;3-[5-methoxy-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid;(4-methoxyphenyl)boronic acid
CID 160392086

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylbenzenesulfonyl chloride;5-fluoro-1H-indole-3-carbaldehyde;methane;methyl 3-[1-(3-bromo-2-methylphenyl)sulfonyl-5-fluoroindol-3-yl]propanoate;methyl 3-(5-fluoro-1H-indol-3-yl)propanoate;methyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate;methyl 3-[5-fluoro-1-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoate;[4-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of 3-bromo-2-methylbenzenesulfonyl chloride;5-fluoro-1H-indole-3-carbaldehyde;methane;methyl 3-[1-(3-bromo-2-methylphenyl)sulfonyl-5-fluoroindol-3-yl]propanoate;methyl 3-(5-fluoro-1H-indol-3-yl)propanoate;methyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate;methyl 3-[5-fluoro-1-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoate;[4-(trifluoromethoxy)phenyl]boronic acid (CID 159012245) is 3-bromo-2-methylbenzenesulfonyl chloride;5-fluoro-1H-indole-3-carbaldehyde;methane;methyl 3-[1-(3-bromo-2-methylphenyl)sulfonyl-5-fluoroindol-3-yl]propanoate;methyl 3-(5-fluoro-1H-indol-3-yl)propanoate;methyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate;methyl 3-[5-fluoro-1-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoate;[4-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for 3-bromo-2-methylbenzenesulfonyl chloride;5-fluoro-1H-indole-3-carbaldehyde;methane;methyl 3-[1-(3-bromo-2-methylphenyl)sulfonyl-5-fluoroindol-3-yl]propanoate;methyl 3-(5-fluoro-1H-indol-3-yl)propanoate;methyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate;methyl 3-[5-fluoro-1-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoate;[4-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for 3-bromo-2-methylbenzenesulfonyl chloride;5-fluoro-1H-indole-3-carbaldehyde;methane;methyl 3-[1-(3-bromo-2-methylphenyl)sulfonyl-5-fluoroindol-3-yl]propanoate;methyl 3-(5-fluoro-1H-indol-3-yl)propanoate;methyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate;methyl 3-[5-fluoro-1-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoate;[4-(trifluoromethoxy)phenyl]boronic acid is C.C.COC(=O)/C=C/c1c[nH]c2ccc(F)cc12.COC(=O)CCc1c[nH]c2ccc(F)cc12.COC(=O)CCc1cn(S(=O)(=O)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2C)c2ccc(F)cc12.COC(=O)CCc1cn(S(=O)(=O)c2cccc(Br)c2C)c2ccc(F)cc12.Cc1c(Br)cccc1S(=O)(=O)Cl.O=Cc1c[nH]c2ccc(F)cc12.OB(O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-bromo-2-methylbenzenesulfonyl chloride;5-fluoro-1H-indole-3-carbaldehyde;methane;methyl 3-[1-(3-bromo-2-methylphenyl)sulfonyl-5-fluoroindol-3-yl]propanoate;methyl 3-(5-fluoro-1H-indol-3-yl)propanoate;methyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate;methyl 3-[5-fluoro-1-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoate;[4-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is JSQGNNLQRAEGSC-KXUCCDJYSA-N. The full InChI is InChI=1S/C26H21F4NO5S.C19H17BrFNO4S.C12H12FNO2.C12H10FNO2.C9H6FNO.C7H6BF3O3.C7H6BrClO2S.2CH4/c1-16-21(17-6-10-20(11-7-17)36-26(28,29)30)4-3-5-24(16)37(33,34)31-15-18(8-13-25(32)35-2)22-14-19(27)9-12-23(22)31;1-12-16(20)4-3-5-18(12)27(24,25)22-11-13(6-9-19(23)26-2)15-10-14(21)7-8-17(15)22;2*1-16-12(15)5-2-8-7-14-11-4-3-9(13)6-10(8)11;10-7-1-2-9-8(3-7)6(5-12)4-11-9;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;1-5-6(8)3-2-4-7(5)12(9,10)11;;/h3-7,9-12,14-15H,8,13H2,1-2H3;3-5,7-8,10-11H,6,9H2,1-2H3;3-4,6-7,14H,2,5H2,1H3;2-7,14H,1H3;1-5,11H;1-4,12-13H;2-4H,1H3;2*1H4/b;;;5-2+;;;;;.
What are the key properties of 3-bromo-2-methylbenzenesulfonyl chloride;5-fluoro-1H-indole-3-carbaldehyde;methane;methyl 3-[1-(3-bromo-2-methylphenyl)sulfonyl-5-fluoroindol-3-yl]propanoate;methyl 3-(5-fluoro-1H-indol-3-yl)propanoate;methyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate;methyl 3-[5-fluoro-1-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoate;[4-(trifluoromethoxy)phenyl]boronic acid?
3-bromo-2-methylbenzenesulfonyl chloride;5-fluoro-1H-indole-3-carbaldehyde;methane;methyl 3-[1-(3-bromo-2-methylphenyl)sulfonyl-5-fluoroindol-3-yl]propanoate;methyl 3-(5-fluoro-1H-indol-3-yl)propanoate;methyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate;methyl 3-[5-fluoro-1-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoate;[4-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 2100.99 g/mol, XLogP of 21.44, 21 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylbenzenesulfonyl chloride;5-fluoro-1H-indole-3-carbaldehyde;methane;methyl 3-[1-(3-bromo-2-methylphenyl)sulfonyl-5-fluoroindol-3-yl]propanoate;methyl 3-(5-fluoro-1H-indol-3-yl)propanoate;methyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate;methyl 3-[5-fluoro-1-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoate;[4-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 159012245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).