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

C76H111B6BrF3LiN8O11 — CID 157139151

IUPAClithium;(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
SMILESCB(O)n1ccc2cc(Br)ccc21.CCCC1(C(=O)c2ccc3[nH]ccc3c2)CCCN1.CCCC1(C(=O)c2ccc3c(ccn3B(C)O)c2)CCCN1B(C)O.CCCC1(C(O)c2ccc3c(ccn3B(C)O)c2)CCCN1B(C)O.CCCC1(C=O)CCCN1B(C)O.C[C-](C)C.O=CC(F)(F)F.[Li+]
InChIInChI=1S/C18H28B2N2O3.C18H26B2N2O3.C16H20N2O.C9H9BBrNO.C9H18BNO2.C4H9.C2HF3O.Li/c2*1-4-9-18(10-5-11-22(18)20(3)25)17(23)15-6-7-16-14(13-15)8-12-21(16)19(2)24;1-2-7-16(8-3-9-18-16)15(19)13-4-5-14-12(11-13)6-10-17-14;1-10(13)12-5-4-7-6-8(11)2-3-9(7)12;1-3-5-9(8-12)6-4-7-11(9)10(2)13;1-4(2)3;3-2(4,5)1-6;/h6-8,12-13,17,23-25H,4-5,9-11H2,1-3H3;6-8,12-13,24-25H,4-5,9-11H2,1-3H3;4-6,10-11,17-18H,2-3,7-9H2,1H3;2-6,13H,1H3;8,13H,3-7H2,1-2H3;1-3H3;1H;/q;;;;;-1;;+1
InChIKeyHNLXTETXFIVHNB-UHFFFAOYSA-N
MW1521.48 g/mol
LogP10.84
Rot. Bonds21

About 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

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 (PubChem CID 157139151) has the molecular formula C76H111B6BrF3LiN8O11 and a molecular weight of 1521.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;(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
PubChem CID157139151
Molecular FormulaC76H111B6BrF3LiN8O11
Molecular Weight1521.48 g/mol
Exact Mass1520.82
IUPAC Namelithium;(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
SMILESCB(O)n1ccc2cc(Br)ccc21.CCCC1(C(=O)c2ccc3[nH]ccc3c2)CCCN1.CCCC1(C(=O)c2ccc3c(ccn3B(C)O)c2)CCCN1B(C)O.CCCC1(C(O)c2ccc3c(ccn3B(C)O)c2)CCCN1B(C)O.CCCC1(C=O)CCCN1B(C)O.C[C-](C)C.O=CC(F)(F)F.[Li+]
InChIInChI=1S/C18H28B2N2O3.C18H26B2N2O3.C16H20N2O.C9H9BBrNO.C9H18BNO2.C4H9.C2HF3O.Li/c2*1-4-9-18(10-5-11-22(18)20(3)25)17(23)15-6-7-16-14(13-15)8-12-21(16)19(2)24;1-2-7-16(8-3-9-18-16)15(19)13-4-5-14-12(11-13)6-10-17-14;1-10(13)12-5-4-7-6-8(11)2-3-9(7)12;1-3-5-9(8-12)6-4-7-11(9)10(2)13;1-4(2)3;3-2(4,5)1-6;/h6-8,12-13,17,23-25H,4-5,9-11H2,1-3H3;6-8,12-13,24-25H,4-5,9-11H2,1-3H3;4-6,10-11,17-18H,2-3,7-9H2,1H3;2-6,13H,1H3;8,13H,3-7H2,1-2H3;1-3H3;1H;/q;;;;;-1;;+1
InChIKeyHNLXTETXFIVHNB-UHFFFAOYSA-N
XLogP10.84
TPSA262.22 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001521.48
LogP ≤ 510.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

5-bromo-3-propan-2-yl-1H-indole;4-fluoro-3-propan-2-yl-1H-indole;5-fluoro-3-propan-2-yl-1H-indole;6-fluoro-3-propan-2-yl-1H-indole;7-fluoro-3-propan-2-yl-1H-indole;methane;2-propan-2-yl-1H-indole;3-propan-2-yl-1H-indole;1-(3-propan-2-yl-1H-indol-2-yl)ethanone;(3-propan-2-yl-1H-indol-5-yl)methanol
CID 158146493
lithium;acetic acid;1-bromo-4-fluorobenzene;1-(2,3-dihydro-1H-indol-5-yl)ethanone;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone;1-(1H-indol-5-yl)ethanone;methane;hydroxide;hydrate
CID 158810791
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
lithium;[2-benzyl-2-(1H-indole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;[(2R)-2-benzyl-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid;(2-benzylpyrrolidin-2-yl)-(1H-indol-5-yl)methanone;[2-benzyl-2-[1-tri(propan-2-yl)silylindole-5-carbonyl]pyrrolidin-1-yl]-methylborinic acid;(5-bromoindol-1-yl)-tri(propan-2-yl)silane;2-methylpropane;hydrochloride
CID 158900568
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
CID 159895010
CID 159895010

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CB(O)n1ccc2cc(Br)ccc21.CCCC1(C(=O)c2ccc3[nH]ccc3c2)CCCN1.CCCC1(C(=O)c2ccc3c(ccn3B(C)O)c2)CCCN1B(C)O.CCCC1(C(O)c2ccc3c(ccn3B(C)O)c2)CCCN1B(C)O.CCCC1(C=O)CCCN1B(C)O.C[C-](C)C.O=CC(F)(F)F.[Li+].
What is the InChIKey of 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?
The InChIKey is HNLXTETXFIVHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28B2N2O3.C18H26B2N2O3.C16H20N2O.C9H9BBrNO.C9H18BNO2.C4H9.C2HF3O.Li/c2*1-4-9-18(10-5-11-22(18)20(3)25)17(23)15-6-7-16-14(13-15)8-12-21(16)19(2)24;1-2-7-16(8-3-9-18-16)15(19)13-4-5-14-12(11-13)6-10-17-14;1-10(13)12-5-4-7-6-8(11)2-3-9(7)12;1-3-5-9(8-12)6-4-7-11(9)10(2)13;1-4(2)3;3-2(4,5)1-6;/h6-8,12-13,17,23-25H,4-5,9-11H2,1-3H3;6-8,12-13,24-25H,4-5,9-11H2,1-3H3;4-6,10-11,17-18H,2-3,7-9H2,1H3;2-6,13H,1H3;8,13H,3-7H2,1-2H3;1-3H3;1H;/q;;;;;-1;;+1.
What are the key properties of 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?
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 has a molecular weight of 1521.48 g/mol, XLogP of 10.84, 21 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157139151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).