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

C47H36BrF3LiN3O7 — CID 157068924

IUPAClithium;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)indole-5-carboxylic acid;methyl 1-(4-fluorophenyl)indole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide
SMILESCOC(=O)c1ccc2[nH]ccc2c1.COC(=O)c1ccc2c(ccn2-c2ccc(F)cc2)c1.Fc1ccc(Br)cc1.O=C(O)c1ccc2c(ccn2-c2ccc(F)cc2)c1.[Li+].[OH-]
InChIInChI=1S/C16H12FNO2.C15H10FNO2.C10H9NO2.C6H4BrF.Li.H2O/c1-20-16(19)12-2-7-15-11(10-12)8-9-18(15)14-5-3-13(17)4-6-14;16-12-2-4-13(5-3-12)17-8-7-10-9-11(15(18)19)1-6-14(10)17;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;7-5-1-3-6(8)4-2-5;;/h2-10H,1H3;1-9H,(H,18,19);2-6,11H,1H3;1-4H;;1H2/q;;;;+1;/p-1
InChIKeyACEVENCYMKIEQL-UHFFFAOYSA-M
MW898.66 g/mol
LogP8.39
Rot. Bonds5

About 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

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 (PubChem CID 157068924) has the molecular formula C47H36BrF3LiN3O7 and a molecular weight of 898.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)indole-5-carboxylic acid;methyl 1-(4-fluorophenyl)indole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide
PubChem CID157068924
Molecular FormulaC47H36BrF3LiN3O7
Molecular Weight898.66 g/mol
Exact Mass897.18
IUPAC Namelithium;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)indole-5-carboxylic acid;methyl 1-(4-fluorophenyl)indole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide
SMILESCOC(=O)c1ccc2[nH]ccc2c1.COC(=O)c1ccc2c(ccn2-c2ccc(F)cc2)c1.Fc1ccc(Br)cc1.O=C(O)c1ccc2c(ccn2-c2ccc(F)cc2)c1.[Li+].[OH-]
InChIInChI=1S/C16H12FNO2.C15H10FNO2.C10H9NO2.C6H4BrF.Li.H2O/c1-20-16(19)12-2-7-15-11(10-12)8-9-18(15)14-5-3-13(17)4-6-14;16-12-2-4-13(5-3-12)17-8-7-10-9-11(15(18)19)1-6-14(10)17;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;7-5-1-3-6(8)4-2-5;;/h2-10H,1H3;1-9H,(H,18,19);2-6,11H,1H3;1-4H;;1H2/q;;;;+1;/p-1
InChIKeyACEVENCYMKIEQL-UHFFFAOYSA-M
XLogP8.39
TPSA145.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.66
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

methyl 3-[3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate
CID 70687381
3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682161
methyl 3-[(5-methoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-5-carboxylate
CID 137661917
3-[1-(4-(5-Methoxycarbonylindol-3-yl)butyl)-4-piperidyl]-5-fluoroindole
CID 21469388
methyl 3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylate
CID 67713654
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
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
2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;aniline;9H-carbazole-3-carboxylic acid;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-9H-carbazole-3-carboxamide;methyl 4-anilinobenzoate;methyl 4-bromobenzoate;methyl 9H-carbazole-3-carboxylate;hydrochloride
CID 160500437
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc2[nH]ccc2c1.COC(=O)c1ccc2c(ccn2-c2ccc(F)cc2)c1.Fc1ccc(Br)cc1.O=C(O)c1ccc2c(ccn2-c2ccc(F)cc2)c1.[Li+].[OH-].
What is the InChIKey of 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?
The InChIKey is ACEVENCYMKIEQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12FNO2.C15H10FNO2.C10H9NO2.C6H4BrF.Li.H2O/c1-20-16(19)12-2-7-15-11(10-12)8-9-18(15)14-5-3-13(17)4-6-14;16-12-2-4-13(5-3-12)17-8-7-10-9-11(15(18)19)1-6-14(10)17;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;7-5-1-3-6(8)4-2-5;;/h2-10H,1H3;1-9H,(H,18,19);2-6,11H,1H3;1-4H;;1H2/q;;;;+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 898.66 g/mol, XLogP of 8.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157068924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).