1-(7-bromo-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-7-methylindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-7-methylindol-5-yl]ethanone;methylboronic acid;1-(7-methyl-1H-indol-5-yl)ethanone

C61H54BBrF3IN4O7 — CID 158828348

IUPAC1-(7-bromo-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-7-methylindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-7-methylindol-5-yl]ethanone;methylboronic acid;1-(7-methyl-1H-indol-5-yl)ethanone
SMILESCB(O)O.CC(=O)c1cc(Br)c2[nH]ccc2c1.CC(=O)c1cc(C)c2[nH]ccc2c1.CC(=O)c1cc(C)c2c(ccn2-c2ccc(F)cc2)c1.Cc1cc(C(=O)O)cc2ccn(-c3ccc(F)cc3)c12.Fc1ccc(I)cc1
InChIInChI=1S/C17H14FNO.C16H12FNO2.C11H11NO.C10H8BrNO.C6H4FI.CH5BO2/c1-11-9-14(12(2)20)10-13-7-8-19(17(11)13)16-5-3-15(18)4-6-16;1-10-8-12(16(19)20)9-11-6-7-18(15(10)11)14-4-2-13(17)3-5-14;1-7-5-10(8(2)13)6-9-3-4-12-11(7)9;1-6(13)8-4-7-2-3-12-10(7)9(11)5-8;7-5-1-3-6(8)4-2-5;1-2(3)4/h3-10H,1-2H3;2-9H,1H3,(H,19,20);3-6,12H,1-2H3;2-5,12H,1H3;1-4H;3-4H,1H3
InChIKeyIWSQDDPIWZNCSC-UHFFFAOYSA-N
MW1229.74 g/mol
LogP15.39
Rot. Bonds6

About 1-(7-bromo-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-7-methylindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-7-methylindol-5-yl]ethanone;methylboronic acid;1-(7-methyl-1H-indol-5-yl)ethanone

1-(7-bromo-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-7-methylindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-7-methylindol-5-yl]ethanone;methylboronic acid;1-(7-methyl-1H-indol-5-yl)ethanone (PubChem CID 158828348) has the molecular formula C61H54BBrF3IN4O7 and a molecular weight of 1229.74 g/mol. Its IUPAC name is 1-(7-bromo-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-7-methylindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-7-methylindol-5-yl]ethanone;methylboronic acid;1-(7-methyl-1H-indol-5-yl)ethanone.

Molecular Properties

Compound Name1-(7-bromo-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-7-methylindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-7-methylindol-5-yl]ethanone;methylboronic acid;1-(7-methyl-1H-indol-5-yl)ethanone
PubChem CID158828348
Molecular FormulaC61H54BBrF3IN4O7
Molecular Weight1229.74 g/mol
Exact Mass1228.23
IUPAC Name1-(7-bromo-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-7-methylindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-7-methylindol-5-yl]ethanone;methylboronic acid;1-(7-methyl-1H-indol-5-yl)ethanone
SMILESCB(O)O.CC(=O)c1cc(Br)c2[nH]ccc2c1.CC(=O)c1cc(C)c2[nH]ccc2c1.CC(=O)c1cc(C)c2c(ccn2-c2ccc(F)cc2)c1.Cc1cc(C(=O)O)cc2ccn(-c3ccc(F)cc3)c12.Fc1ccc(I)cc1
InChIInChI=1S/C17H14FNO.C16H12FNO2.C11H11NO.C10H8BrNO.C6H4FI.CH5BO2/c1-11-9-14(12(2)20)10-13-7-8-19(17(11)13)16-5-3-15(18)4-6-16;1-10-8-12(16(19)20)9-11-6-7-18(15(10)11)14-4-2-13(17)3-5-14;1-7-5-10(8(2)13)6-9-3-4-12-11(7)9;1-6(13)8-4-7-2-3-12-10(7)9(11)5-8;7-5-1-3-6(8)4-2-5;1-2(3)4/h3-10H,1-2H3;2-9H,1H3,(H,19,20);3-6,12H,1-2H3;2-5,12H,1H3;1-4H;3-4H,1H3
InChIKeyIWSQDDPIWZNCSC-UHFFFAOYSA-N
XLogP15.39
TPSA170.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001229.74
LogP ≤ 515.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(7-bromo-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-7-methylindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-7-methylindol-5-yl]ethanone;methylboronic acid;1-(7-methyl-1H-indol-5-yl)ethanone with MolForge

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Related Compounds

lithium;(5-bromoindol-1-yl)-methylborinic acid;(2-formyl-2-propylpyrrolidin-1-yl)-methylborinic acid;[2-[hydroxy-[1-[hydroxy(methyl)boranyl]indol-5-yl]methyl]-2-propylpyrrolidin-1-yl]-methylborinic acid;[2-[1-[hydroxy(methyl)boranyl]indole-5-carbonyl]-2-propylpyrrolidin-1-yl]-methylborinic acid;1H-indol-5-yl-(2-propylpyrrolidin-2-yl)methanone;2-methylpropane;2,2,2-trifluoroacetaldehyde
CID 157139151
1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;1-(3-methylphenyl)indole-5-carboxylic acid;1-[1-(3-methylphenyl)indol-5-yl]ethanone;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone
CID 158303325
1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate
CID 160001396
lithium;[(3S)-3-(azetidin-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone;1-bromo-4-(trifluoromethyl)benzene;1-(1H-indol-5-yl)ethanone;[(3S)-3-[[1-[1-(4-methylphenyl)indole-5-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid;1-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]ethanone;hydroxide
CID 160063900
lithium;[(3S)-3-(azetidin-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone;1-bromo-4-(trifluoromethyl)benzene;cis-(1S,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;1-(1H-indol-5-yl)ethanone;[(3S)-3-[[1-[1-(4-methylphenyl)indole-5-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone;1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid;1-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]ethanone;hydroxide
CID 160063901
3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid
CID 160544167
1-(bromomethyl)-4-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 1H-indole-5-carboxylate;methyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate
CID 161979196
1-(4-fluoro-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;4-fluoro-1-tri(propan-2-yl)silylindole-5-carboxylic acid;1-[4-fluoro-1-tri(propan-2-yl)silylindol-5-yl]ethanone;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine
CID 123310866
cesium;actinium;3-bromocyclohexene;1-cyclohex-2-en-1-yl-5-methyl-2-phenylindole;1-cyclohexyl-2-phenylindole-5-carboxylic acid;(2-iodo-4-methylphenyl)azanide;4-methylaniline;5-methyl-2-phenyl-1H-indole;prop-1-yne;hydroxide;hydrate
CID 157053514
lithium;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)indole-5-carboxylic acid;methyl 1-(4-fluorophenyl)indole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide
CID 157068924
lithium;1,2-difluoro-4-iodobenzene;1-(3,4-difluorophenyl)indole-5-carboxylic acid;1-[1-(3,4-difluorophenyl)indol-5-yl]ethanone;1-(1,2-dihydroindol-2-ylium-5-yl)ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide
CID 157209962
azane;3-(1H-indol-3-yl)-1H-indole-5-carboxamide;3-(1H-indol-3-yl)-1H-indole-5-carboxylic acid;dihydrate
CID 157348014

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-7-methylindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-7-methylindol-5-yl]ethanone;methylboronic acid;1-(7-methyl-1H-indol-5-yl)ethanone?
The IUPAC name of 1-(7-bromo-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-7-methylindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-7-methylindol-5-yl]ethanone;methylboronic acid;1-(7-methyl-1H-indol-5-yl)ethanone (CID 158828348) is 1-(7-bromo-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-7-methylindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-7-methylindol-5-yl]ethanone;methylboronic acid;1-(7-methyl-1H-indol-5-yl)ethanone.
What is the SMILES notation for 1-(7-bromo-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-7-methylindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-7-methylindol-5-yl]ethanone;methylboronic acid;1-(7-methyl-1H-indol-5-yl)ethanone?
The canonical SMILES for 1-(7-bromo-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-7-methylindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-7-methylindol-5-yl]ethanone;methylboronic acid;1-(7-methyl-1H-indol-5-yl)ethanone is CB(O)O.CC(=O)c1cc(Br)c2[nH]ccc2c1.CC(=O)c1cc(C)c2[nH]ccc2c1.CC(=O)c1cc(C)c2c(ccn2-c2ccc(F)cc2)c1.Cc1cc(C(=O)O)cc2ccn(-c3ccc(F)cc3)c12.Fc1ccc(I)cc1.
What is the InChIKey of 1-(7-bromo-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-7-methylindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-7-methylindol-5-yl]ethanone;methylboronic acid;1-(7-methyl-1H-indol-5-yl)ethanone?
The InChIKey is IWSQDDPIWZNCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO.C16H12FNO2.C11H11NO.C10H8BrNO.C6H4FI.CH5BO2/c1-11-9-14(12(2)20)10-13-7-8-19(17(11)13)16-5-3-15(18)4-6-16;1-10-8-12(16(19)20)9-11-6-7-18(15(10)11)14-4-2-13(17)3-5-14;1-7-5-10(8(2)13)6-9-3-4-12-11(7)9;1-6(13)8-4-7-2-3-12-10(7)9(11)5-8;7-5-1-3-6(8)4-2-5;1-2(3)4/h3-10H,1-2H3;2-9H,1H3,(H,19,20);3-6,12H,1-2H3;2-5,12H,1H3;1-4H;3-4H,1H3.
What are the key properties of 1-(7-bromo-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-7-methylindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-7-methylindol-5-yl]ethanone;methylboronic acid;1-(7-methyl-1H-indol-5-yl)ethanone?
1-(7-bromo-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-7-methylindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-7-methylindol-5-yl]ethanone;methylboronic acid;1-(7-methyl-1H-indol-5-yl)ethanone has a molecular weight of 1229.74 g/mol, XLogP of 15.39, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-7-methylindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-7-methylindol-5-yl]ethanone;methylboronic acid;1-(7-methyl-1H-indol-5-yl)ethanone is sourced from PubChem (CID 158828348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).