lithium;acetic acid;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;bis(1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid);methane;methyl 2,3-dihydro-1H-indole-5-carboxylate;methyl 1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide;hydrate

C86H89BrF4LiN9O15S — CID 158823929

About lithium;acetic acid;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;bis(1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid);methane;methyl 2,3-dihydro-1H-indole-5-carboxylate;methyl 1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide;hydrate

lithium;acetic acid;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;bis(1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid);methane;methyl 2,3-dihydro-1H-indole-5-carboxylate;methyl 1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide;hydrate (PubChem CID 158823929) has the molecular formula C86H89BrF4LiN9O15S and a molecular weight of 1683.61 g/mol. Its IUPAC name is lithium;acetic acid;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;bis(1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid);methane;methyl 2,3-dihydro-1H-indole-5-carboxylate;methyl 1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;acetic acid;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;bis(1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid);methane;methyl 2,3-dihydro-1H-indole-5-carboxylate;methyl 1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide;hydrate
• PubChem CID: 158823929
• Molecular Formula: C86H89BrF4LiN9O15S
• Molecular Weight: 1683.61 g/mol
• Exact Mass: 1681.55
• IUPAC Name: lithium;acetic acid;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;bis(1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid);methane;methyl 2,3-dihydro-1H-indole-5-carboxylate;methyl 1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide;hydrate
• SMILES: C.CC(=O)O.COC(=O)c1ccc2[nH]ccc2c1.COC(=O)c1ccc2c(c1)CCN2.COC(=O)c1ccc2c(c1)CCN2c1ccc(F)cc1.Fc1ccc(Br)cc1.O.O=C(O)c1ccc2c(c1)CCN2c1ccc(F)cc1.O=C(O)c1ccc2c(c1)CCN2c1ccc(F)cc1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.[Li+].[OH-]
• InChI: InChI=1S/C16H14FNO2.2C15H12FNO2.C11H16N4OS.C10H11NO2.C10H9NO2.C6H4BrF.C2H4O2.CH4.Li.2H2O/c1-20-16(19)12-2-7-15-11(10-12)8-9-18(15)14-5-3-13(17)4-6-14;2*16-12-2-4-13(5-3-12)17-8-7-10-9-11(15(18)19)1-6-14(10)17;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;2*1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;7-5-1-3-6(8)4-2-5;1-2(3)4;;;;/h2-7,10H,8-9H2,1H3;2*1-6,9H,7-8H2,(H,18,19);1,6,9,12H,2-5,7-8H2;2-3,6,11H,4-5H2,1H3;2-6,11H,1H3;1-4H;1H3,(H,3,4);1H4;;2*1H2/q;;;;;;;;;+1;;/p-1
• InChIKey: VASZHEUBEDMOSE-UHFFFAOYSA-M
• XLogP: 12.33
• TPSA: 338.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1683.61
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;acetic acid;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;bis(1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid);methane;methyl 2,3-dihydro-1H-indole-5-carboxylate;methyl 1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide;hydrate?

The IUPAC name of lithium;acetic acid;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;bis(1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid);methane;methyl 2,3-dihydro-1H-indole-5-carboxylate;methyl 1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide;hydrate (CID 158823929) is lithium;acetic acid;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;bis(1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid);methane;methyl 2,3-dihydro-1H-indole-5-carboxylate;methyl 1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide;hydrate.

What is the SMILES notation for lithium;acetic acid;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;bis(1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid);methane;methyl 2,3-dihydro-1H-indole-5-carboxylate;methyl 1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide;hydrate?

The canonical SMILES for lithium;acetic acid;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;bis(1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid);methane;methyl 2,3-dihydro-1H-indole-5-carboxylate;methyl 1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide;hydrate is C.CC(=O)O.COC(=O)c1ccc2[nH]ccc2c1.COC(=O)c1ccc2c(c1)CCN2.COC(=O)c1ccc2c(c1)CCN2c1ccc(F)cc1.Fc1ccc(Br)cc1.O.O=C(O)c1ccc2c(c1)CCN2c1ccc(F)cc1.O=C(O)c1ccc2c(c1)CCN2c1ccc(F)cc1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.[Li+].[OH-].

What is the InChIKey of lithium;acetic acid;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;bis(1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid);methane;methyl 2,3-dihydro-1H-indole-5-carboxylate;methyl 1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide;hydrate?

The InChIKey is VASZHEUBEDMOSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14FNO2.2C15H12FNO2.C11H16N4OS.C10H11NO2.C10H9NO2.C6H4BrF.C2H4O2.CH4.Li.2H2O/c1-20-16(19)12-2-7-15-11(10-12)8-9-18(15)14-5-3-13(17)4-6-14;2*16-12-2-4-13(5-3-12)17-8-7-10-9-11(15(18)19)1-6-14(10)17;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;2*1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;7-5-1-3-6(8)4-2-5;1-2(3)4;;;;/h2-7,10H,8-9H2,1H3;2*1-6,9H,7-8H2,(H,18,19);1,6,9,12H,2-5,7-8H2;2-3,6,11H,4-5H2,1H3;2-6,11H,1H3;1-4H;1H3,(H,3,4);1H4;;2*1H2/q;;;;;;;;;+1;;/p-1.

What are the key properties of lithium;acetic acid;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;bis(1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid);methane;methyl 2,3-dihydro-1H-indole-5-carboxylate;methyl 1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide;hydrate?

lithium;acetic acid;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;bis(1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid);methane;methyl 2,3-dihydro-1H-indole-5-carboxylate;methyl 1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide;hydrate has a molecular weight of 1683.61 g/mol, XLogP of 12.33, 10 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;acetic acid;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-bromo-4-fluorobenzene;bis(1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid);methane;methyl 2,3-dihydro-1H-indole-5-carboxylate;methyl 1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide;hydrate is sourced from PubChem (CID 158823929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).