acetic acid;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone;bis(1-(1H-indol-5-yl)ethanone);methane

C60H56BrF3N4O7 — CID 158978597

IUPACacetic acid;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone;bis(1-(1H-indol-5-yl)ethanone);methane
SMILESC.CC(=O)O.CC(=O)c1ccc2[nH]ccc2c1.CC(=O)c1ccc2[nH]ccc2c1.CC(=O)c1ccc2c(c1)CCN2c1ccc(F)cc1.Fc1ccc(Br)cc1.O=C(O)c1ccc2c(c1)CCN2c1ccc(F)cc1
InChIInChI=1S/C16H14FNO.C15H12FNO2.2C10H9NO.C6H4BrF.C2H4O2.CH4/c1-11(19)12-2-7-16-13(10-12)8-9-18(16)15-5-3-14(17)4-6-15;16-12-2-4-13(5-3-12)17-8-7-10-9-11(15(18)19)1-6-14(10)17;2*1-7(12)8-2-3-10-9(6-8)4-5-11-10;7-5-1-3-6(8)4-2-5;1-2(3)4;/h2-7,10H,8-9H2,1H3;1-6,9H,7-8H2,(H,18,19);2*2-6,11H,1H3;1-4H;1H3,(H,3,4);1H4
InChIKeyIYAKJWJSYGKROV-UHFFFAOYSA-N
MW1082.03 g/mol
LogP15.00
Rot. Bonds6

About acetic acid;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone;bis(1-(1H-indol-5-yl)ethanone);methane

acetic acid;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone;bis(1-(1H-indol-5-yl)ethanone);methane (PubChem CID 158978597) has the molecular formula C60H56BrF3N4O7 and a molecular weight of 1082.03 g/mol. Its IUPAC name is acetic acid;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone;bis(1-(1H-indol-5-yl)ethanone);methane.

Molecular Properties

Compound Nameacetic acid;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone;bis(1-(1H-indol-5-yl)ethanone);methane
PubChem CID158978597
Molecular FormulaC60H56BrF3N4O7
Molecular Weight1082.03 g/mol
Exact Mass1080.33
IUPAC Nameacetic acid;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone;bis(1-(1H-indol-5-yl)ethanone);methane
SMILESC.CC(=O)O.CC(=O)c1ccc2[nH]ccc2c1.CC(=O)c1ccc2[nH]ccc2c1.CC(=O)c1ccc2c(c1)CCN2c1ccc(F)cc1.Fc1ccc(Br)cc1.O=C(O)c1ccc2c(c1)CCN2c1ccc(F)cc1
InChIInChI=1S/C16H14FNO.C15H12FNO2.2C10H9NO.C6H4BrF.C2H4O2.CH4/c1-11(19)12-2-7-16-13(10-12)8-9-18(16)15-5-3-14(17)4-6-15;16-12-2-4-13(5-3-12)17-8-7-10-9-11(15(18)19)1-6-14(10)17;2*1-7(12)8-2-3-10-9(6-8)4-5-11-10;7-5-1-3-6(8)4-2-5;1-2(3)4;/h2-7,10H,8-9H2,1H3;1-6,9H,7-8H2,(H,18,19);2*2-6,11H,1H3;1-4H;1H3,(H,3,4);1H4
InChIKeyIYAKJWJSYGKROV-UHFFFAOYSA-N
XLogP15.00
TPSA163.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.03
LogP ≤ 515.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze acetic acid;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone;bis(1-(1H-indol-5-yl)ethanone);methane with MolForge

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Related Compounds

3-(5-fluoro-1H-indol-3-yl)-1H-indole-5-carboxylic acid
CID 15949027
3-[1-(4-(5-Carboxyindol-3-yl)butyl)-4-piperidyl]-5-fluoroindole
CID 21469386
3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 22364724
2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 88438978
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)indazole-5-carboxylic acid;1-[1-(3-methylphenyl)indazol-5-yl]ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone
CID 157433074
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-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;1-[1-(3-methylphenyl)indazol-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 159635139
1-bromo-3-(trifluoromethyl)benzene;cis-(1S,2R)-1,2-diethylcyclohexane;1-(1H-indazol-5-yl)ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;1-[1-(3-methylphenyl)indazol-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone
CID 159635140
1H-indole;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol
CID 159665060
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

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone;bis(1-(1H-indol-5-yl)ethanone);methane?
The IUPAC name of acetic acid;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone;bis(1-(1H-indol-5-yl)ethanone);methane (CID 158978597) is acetic acid;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone;bis(1-(1H-indol-5-yl)ethanone);methane.
What is the SMILES notation for acetic acid;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone;bis(1-(1H-indol-5-yl)ethanone);methane?
The canonical SMILES for acetic acid;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone;bis(1-(1H-indol-5-yl)ethanone);methane is C.CC(=O)O.CC(=O)c1ccc2[nH]ccc2c1.CC(=O)c1ccc2[nH]ccc2c1.CC(=O)c1ccc2c(c1)CCN2c1ccc(F)cc1.Fc1ccc(Br)cc1.O=C(O)c1ccc2c(c1)CCN2c1ccc(F)cc1.
What is the InChIKey of acetic acid;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone;bis(1-(1H-indol-5-yl)ethanone);methane?
The InChIKey is IYAKJWJSYGKROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO.C15H12FNO2.2C10H9NO.C6H4BrF.C2H4O2.CH4/c1-11(19)12-2-7-16-13(10-12)8-9-18(16)15-5-3-14(17)4-6-15;16-12-2-4-13(5-3-12)17-8-7-10-9-11(15(18)19)1-6-14(10)17;2*1-7(12)8-2-3-10-9(6-8)4-5-11-10;7-5-1-3-6(8)4-2-5;1-2(3)4;/h2-7,10H,8-9H2,1H3;1-6,9H,7-8H2,(H,18,19);2*2-6,11H,1H3;1-4H;1H3,(H,3,4);1H4.
What are the key properties of acetic acid;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone;bis(1-(1H-indol-5-yl)ethanone);methane?
acetic acid;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone;bis(1-(1H-indol-5-yl)ethanone);methane has a molecular weight of 1082.03 g/mol, XLogP of 15.00, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone;bis(1-(1H-indol-5-yl)ethanone);methane is sourced from PubChem (CID 158978597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).