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;1-(7-methyl-1H-indol-5-yl)ethanone

C60H49BrF3IN4O5 — CID 158591027

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;1-(7-methyl-1H-indol-5-yl)ethanone
SMILESCC(=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/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/h3-10H,1-2H3;2-9H,1H3,(H,19,20);3-6,12H,1-2H3;2-5,12H,1H3;1-4H
InChIKeyHULFRKYWGADPSH-UHFFFAOYSA-N
MW1169.88 g/mol
LogP16.30
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;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;1-(7-methyl-1H-indol-5-yl)ethanone (PubChem CID 158591027) has the molecular formula C60H49BrF3IN4O5 and a molecular weight of 1169.88 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;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;1-(7-methyl-1H-indol-5-yl)ethanone
PubChem CID158591027
Molecular FormulaC60H49BrF3IN4O5
Molecular Weight1169.88 g/mol
Exact Mass1168.19
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;1-(7-methyl-1H-indol-5-yl)ethanone
SMILESCC(=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/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/h3-10H,1-2H3;2-9H,1H3,(H,19,20);3-6,12H,1-2H3;2-5,12H,1H3;1-4H
InChIKeyHULFRKYWGADPSH-UHFFFAOYSA-N
XLogP16.30
TPSA129.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001169.88
LogP ≤ 516.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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;1-(7-methyl-1H-indol-5-yl)ethanone with MolForge

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Related Compounds

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
3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
CID 67812997
3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
CID 67816337
3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
CID 67817459
CID 69503532
CID 69503532
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

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;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;1-(7-methyl-1H-indol-5-yl)ethanone (CID 158591027) 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;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;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;1-(7-methyl-1H-indol-5-yl)ethanone is 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;1-(7-methyl-1H-indol-5-yl)ethanone?
The InChIKey is HULFRKYWGADPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO.C16H12FNO2.C11H11NO.C10H8BrNO.C6H4FI/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/h3-10H,1-2H3;2-9H,1H3,(H,19,20);3-6,12H,1-2H3;2-5,12H,1H3;1-4H.
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;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;1-(7-methyl-1H-indol-5-yl)ethanone has a molecular weight of 1169.88 g/mol, XLogP of 16.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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;1-(7-methyl-1H-indol-5-yl)ethanone is sourced from PubChem (CID 158591027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).