lithium;acetic acid;[(3S)-3-(azetidin-3-ylamino)pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;1-(2,3-dihydro-1H-indol-5-yl)ethanone;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;bis(1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone);[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]methyl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;hydroxide;hydrate

C114H118BrF5LiN13O13S2 — CID 157458526

About lithium;acetic acid;[(3S)-3-(azetidin-3-ylamino)pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;1-(2,3-dihydro-1H-indol-5-yl)ethanone;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;bis(1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone);[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]methyl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;hydroxide;hydrate

lithium;acetic acid;[(3S)-3-(azetidin-3-ylamino)pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;1-(2,3-dihydro-1H-indol-5-yl)ethanone;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;bis(1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone);[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]methyl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;hydroxide;hydrate (PubChem CID 157458526) has the molecular formula C114H118BrF5LiN13O13S2 and a molecular weight of 2124.24 g/mol. Its IUPAC name is lithium;acetic acid;[(3S)-3-(azetidin-3-ylamino)pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;1-(2,3-dihydro-1H-indol-5-yl)ethanone;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;bis(1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone);[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]methyl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;acetic acid;[(3S)-3-(azetidin-3-ylamino)pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;1-(2,3-dihydro-1H-indol-5-yl)ethanone;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;bis(1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone);[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]methyl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;hydroxide;hydrate
• PubChem CID: 157458526
• Molecular Formula: C114H118BrF5LiN13O13S2
• Molecular Weight: 2124.24 g/mol
• Exact Mass: 2121.77
• IUPAC Name: lithium;acetic acid;[(3S)-3-(azetidin-3-ylamino)pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;1-(2,3-dihydro-1H-indol-5-yl)ethanone;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;bis(1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone);[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]methyl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;hydroxide;hydrate
• SMILES: C.CC(=O)O.CC(=O)c1ccc2[nH]ccc2c1.CC(=O)c1ccc2c(c1)CCN2.CC(=O)c1ccc2c(c1)CCN2c1ccc(F)cc1.CC(=O)c1ccc2c(c1)CCN2c1ccc(F)cc1.Fc1ccc(Br)cc1.O.O=C(O)c1ccc2c(c1)CCN2c1ccc(F)cc1.O=C(c1ccc2c(c1)CCN2c1ccc(F)cc1)N1CC(C[C@H]2CCN(C(=O)c3nccs3)C2)C1.O=C(c1nccs1)N1CC[C@H](NC2CNC2)C1.[Li+].[OH-]
• InChI: InChI=1S/C27H27FN4O2S.2C16H14FNO.C15H12FNO2.C11H16N4OS.C10H11NO.C10H9NO.C6H4BrF.C2H4O2.CH4.Li.2H2O/c28-22-2-4-23(5-3-22)32-11-8-20-14-21(1-6-24(20)32)26(33)31-16-19(17-31)13-18-7-10-30(15-18)27(34)25-29-9-12-35-25;2*1-11(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;16-11(10-13-2-4-17-10)15-3-1-8(7-15)14-9-5-12-6-9;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;;;;/h1-6,9,12,14,18-19H,7-8,10-11,13,15-17H2;2*2-7,10H,8-9H2,1H3;1-6,9H,7-8H2,(H,18,19);2,4,8-9,12,14H,1,3,5-7H2;2-3,6,11H,4-5H2,1H3;2-6,11H,1H3;1-4H;1H3,(H,3,4);1H4;;2*1H2/q;;;;;;;;;;+1;;/p-1/t18-;;;;8-;;;;;;;;/m1...0......../s1
• InChIKey: KGCDIAQPTZHKQX-OPAWZSMCSA-M
• XLogP: 18.73
• TPSA: 355.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2124.24
LogP ≤ 5	18.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of lithium;acetic acid;[(3S)-3-(azetidin-3-ylamino)pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;1-(2,3-dihydro-1H-indol-5-yl)ethanone;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;bis(1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone);[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]methyl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;hydroxide;hydrate?

The IUPAC name of lithium;acetic acid;[(3S)-3-(azetidin-3-ylamino)pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;1-(2,3-dihydro-1H-indol-5-yl)ethanone;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;bis(1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone);[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]methyl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;hydroxide;hydrate (CID 157458526) is lithium;acetic acid;[(3S)-3-(azetidin-3-ylamino)pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;1-(2,3-dihydro-1H-indol-5-yl)ethanone;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;bis(1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone);[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]methyl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;hydroxide;hydrate.

What is the SMILES notation for lithium;acetic acid;[(3S)-3-(azetidin-3-ylamino)pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;1-(2,3-dihydro-1H-indol-5-yl)ethanone;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;bis(1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone);[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]methyl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;hydroxide;hydrate?

The canonical SMILES for lithium;acetic acid;[(3S)-3-(azetidin-3-ylamino)pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;1-(2,3-dihydro-1H-indol-5-yl)ethanone;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;bis(1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone);[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]methyl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;hydroxide;hydrate is C.CC(=O)O.CC(=O)c1ccc2[nH]ccc2c1.CC(=O)c1ccc2c(c1)CCN2.CC(=O)c1ccc2c(c1)CCN2c1ccc(F)cc1.CC(=O)c1ccc2c(c1)CCN2c1ccc(F)cc1.Fc1ccc(Br)cc1.O.O=C(O)c1ccc2c(c1)CCN2c1ccc(F)cc1.O=C(c1ccc2c(c1)CCN2c1ccc(F)cc1)N1CC(C[C@H]2CCN(C(=O)c3nccs3)C2)C1.O=C(c1nccs1)N1CC[C@H](NC2CNC2)C1.[Li+].[OH-].

What is the InChIKey of lithium;acetic acid;[(3S)-3-(azetidin-3-ylamino)pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;1-(2,3-dihydro-1H-indol-5-yl)ethanone;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;bis(1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone);[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]methyl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;hydroxide;hydrate?

The InChIKey is KGCDIAQPTZHKQX-OPAWZSMCSA-M. The full InChI is InChI=1S/C27H27FN4O2S.2C16H14FNO.C15H12FNO2.C11H16N4OS.C10H11NO.C10H9NO.C6H4BrF.C2H4O2.CH4.Li.2H2O/c28-22-2-4-23(5-3-22)32-11-8-20-14-21(1-6-24(20)32)26(33)31-16-19(17-31)13-18-7-10-30(15-18)27(34)25-29-9-12-35-25;2*1-11(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;16-11(10-13-2-4-17-10)15-3-1-8(7-15)14-9-5-12-6-9;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;;;;/h1-6,9,12,14,18-19H,7-8,10-11,13,15-17H2;2*2-7,10H,8-9H2,1H3;1-6,9H,7-8H2,(H,18,19);2,4,8-9,12,14H,1,3,5-7H2;2-3,6,11H,4-5H2,1H3;2-6,11H,1H3;1-4H;1H3,(H,3,4);1H4;;2*1H2/q;;;;;;;;;;+1;;/p-1/t18-;;;;8-;;;;;;;;/m1...0......../s1.

What are the key properties of lithium;acetic acid;[(3S)-3-(azetidin-3-ylamino)pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;1-(2,3-dihydro-1H-indol-5-yl)ethanone;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;bis(1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone);[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]methyl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;hydroxide;hydrate?

lithium;acetic acid;[(3S)-3-(azetidin-3-ylamino)pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;1-(2,3-dihydro-1H-indol-5-yl)ethanone;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;bis(1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone);[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]methyl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;hydroxide;hydrate has a molecular weight of 2124.24 g/mol, XLogP of 18.73, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;acetic acid;[(3S)-3-(azetidin-3-ylamino)pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;1-(2,3-dihydro-1H-indol-5-yl)ethanone;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;bis(1-[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]ethanone);[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]methyl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;hydroxide;hydrate is sourced from PubChem (CID 157458526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).