lithium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;methyl 3-aminopropanoate;methyl 3-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)propanoate;methyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate

C98H101BrF3LiN14O20 — CID 161068989

About lithium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;methyl 3-aminopropanoate;methyl 3-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)propanoate;methyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate

lithium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;methyl 3-aminopropanoate;methyl 3-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)propanoate;methyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate (PubChem CID 161068989) has the molecular formula C98H101BrF3LiN14O20 and a molecular weight of 1938.80 g/mol. Its IUPAC name is lithium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;methyl 3-aminopropanoate;methyl 3-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)propanoate;methyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;methyl 3-aminopropanoate;methyl 3-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)propanoate;methyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate
• PubChem CID: 161068989
• Molecular Formula: C98H101BrF3LiN14O20
• Molecular Weight: 1938.80 g/mol
• Exact Mass: 1936.66
• IUPAC Name: lithium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;methyl 3-aminopropanoate;methyl 3-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)propanoate;methyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate
• SMILES: COC(=O)CCN.COC(=O)CCN1C(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O.COC(=O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.Fc1ccc(CBr)cc1.NC(Cc1c[nH]c2ccccc12)C(=O)O.O.O=C(O)C1Cc2c([nH]c3ccccc23)CN1.O=C(O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.[Li+].[OH-]
• InChI: InChI=1S/C24H22FN3O4.C23H20FN3O4.C17H17N3O4.C12H12N2O2.C11H12N2O2.C7H6BrF.C4H9NO2.Li.2H2O/c1-32-22(29)10-11-26-23(30)20-12-18-17-4-2-3-5-19(17)27(21(18)14-28(20)24(26)31)13-15-6-8-16(25)9-7-15;24-15-7-5-14(6-8-15)12-26-18-4-2-1-3-16(18)17-11-19-22(30)25(10-9-21(28)29)23(31)27(19)13-20(17)26;1-24-15(21)6-7-19-16(22)14-8-11-10-4-2-3-5-12(10)18-13(11)9-20(14)17(19)23;15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;8-5-6-1-3-7(9)4-2-6;1-7-4(6)2-3-5;;;/h2-9,20H,10-14H2,1H3;1-8,19H,9-13H2,(H,28,29);2-5,14,18H,6-9H2,1H3;1-4,10,13-14H,5-6H2,(H,15,16);1-4,6,9,13H,5,12H2,(H,14,15);1-4H,5H2;2-3,5H2,1H3;;2*1H2/q;;;;;;;+1;;/p-1
• InChIKey: ASWQRGGLQKNUNM-UHFFFAOYSA-M
• XLogP: 8.11
• TPSA: 495.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1938.80
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;methyl 3-aminopropanoate;methyl 3-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)propanoate;methyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate?

The IUPAC name of lithium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;methyl 3-aminopropanoate;methyl 3-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)propanoate;methyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate (CID 161068989) is lithium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;methyl 3-aminopropanoate;methyl 3-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)propanoate;methyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate.

What is the SMILES notation for lithium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;methyl 3-aminopropanoate;methyl 3-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)propanoate;methyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate?

The canonical SMILES for lithium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;methyl 3-aminopropanoate;methyl 3-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)propanoate;methyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate is COC(=O)CCN.COC(=O)CCN1C(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O.COC(=O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.Fc1ccc(CBr)cc1.NC(Cc1c[nH]c2ccccc12)C(=O)O.O.O=C(O)C1Cc2c([nH]c3ccccc23)CN1.O=C(O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.[Li+].[OH-].

What is the InChIKey of lithium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;methyl 3-aminopropanoate;methyl 3-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)propanoate;methyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate?

The InChIKey is ASWQRGGLQKNUNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22FN3O4.C23H20FN3O4.C17H17N3O4.C12H12N2O2.C11H12N2O2.C7H6BrF.C4H9NO2.Li.2H2O/c1-32-22(29)10-11-26-23(30)20-12-18-17-4-2-3-5-19(17)27(21(18)14-28(20)24(26)31)13-15-6-8-16(25)9-7-15;24-15-7-5-14(6-8-15)12-26-18-4-2-1-3-16(18)17-11-19-22(30)25(10-9-21(28)29)23(31)27(19)13-20(17)26;1-24-15(21)6-7-19-16(22)14-8-11-10-4-2-3-5-12(10)18-13(11)9-20(14)17(19)23;15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;8-5-6-1-3-7(9)4-2-6;1-7-4(6)2-3-5;;;/h2-9,20H,10-14H2,1H3;1-8,19H,9-13H2,(H,28,29);2-5,14,18H,6-9H2,1H3;1-4,10,13-14H,5-6H2,(H,15,16);1-4,6,9,13H,5,12H2,(H,14,15);1-4H,5H2;2-3,5H2,1H3;;2*1H2/q;;;;;;;+1;;/p-1.

What are the key properties of lithium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;methyl 3-aminopropanoate;methyl 3-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)propanoate;methyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate?

lithium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;methyl 3-aminopropanoate;methyl 3-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)propanoate;methyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate has a molecular weight of 1938.80 g/mol, XLogP of 8.11, 20 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;methyl 3-aminopropanoate;methyl 3-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)propanoate;methyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate is sourced from PubChem (CID 161068989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).