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

C102H109BrF3LiN14O20 — CID 161433228

About lithium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;4-[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]butanoic acid;methyl 4-aminobutanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;methyl 4-[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]butanoate;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;4-[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]butanoic acid;methyl 4-aminobutanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;methyl 4-[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]butanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate (PubChem CID 161433228) has the molecular formula C102H109BrF3LiN14O20 and a molecular weight of 1994.91 g/mol. Its IUPAC name is lithium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;4-[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]butanoic acid;methyl 4-aminobutanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;methyl 4-[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]butanoate;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;4-[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]butanoic acid;methyl 4-aminobutanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;methyl 4-[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]butanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate
• PubChem CID: 161433228
• Molecular Formula: C102H109BrF3LiN14O20
• Molecular Weight: 1994.91 g/mol
• Exact Mass: 1992.72
• IUPAC Name: lithium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;4-[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]butanoic acid;methyl 4-aminobutanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;methyl 4-[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]butanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate
• SMILES: COC(=O)CCCN.COC(=O)CCCN1C(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O.COC(=O)CCCN1C(=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)CCCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.[Li+].[OH-]
• InChI: InChI=1S/C25H24FN3O4.C24H22FN3O4.C18H19N3O4.C12H12N2O2.C11H12N2O2.C7H6BrF.C5H11NO2.Li.2H2O/c1-33-23(30)7-4-12-27-24(31)21-13-19-18-5-2-3-6-20(18)28(22(19)15-29(21)25(27)32)14-16-8-10-17(26)11-9-16;25-16-9-7-15(8-10-16)13-27-19-5-2-1-4-17(19)18-12-20-23(31)26(11-3-6-22(29)30)24(32)28(20)14-21(18)27;1-25-16(22)7-4-8-20-17(23)15-9-12-11-5-2-3-6-13(11)19-14(12)10-21(15)18(20)24;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;1-8-5(7)3-2-4-6;;;/h2-3,5-6,8-11,21H,4,7,12-15H2,1H3;1-2,4-5,7-10,20H,3,6,11-14H2,(H,29,30);2-3,5-6,15,19H,4,7-10H2,1H3;1-4,10,13-14H,5-6H2,(H,15,16);1-4,6,9,13H,5,12H2,(H,14,15);1-4H,5H2;2-4,6H2,1H3;;2*1H2/q;;;;;;;+1;;/p-1
• InChIKey: MSALITRZLXNJLC-UHFFFAOYSA-M
• XLogP: 9.67
• TPSA: 495.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1994.91
LogP ≤ 5	9.67
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;4-[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]butanoic acid;methyl 4-aminobutanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;methyl 4-[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]butanoate;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;4-[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]butanoic acid;methyl 4-aminobutanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;methyl 4-[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]butanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate (CID 161433228) is lithium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;4-[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]butanoic acid;methyl 4-aminobutanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;methyl 4-[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]butanoate;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;4-[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]butanoic acid;methyl 4-aminobutanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;methyl 4-[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]butanoate;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;4-[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]butanoic acid;methyl 4-aminobutanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;methyl 4-[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]butanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate is COC(=O)CCCN.COC(=O)CCCN1C(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O.COC(=O)CCCN1C(=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)CCCN1C(=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;4-[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]butanoic acid;methyl 4-aminobutanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;methyl 4-[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]butanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate?

The InChIKey is MSALITRZLXNJLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24FN3O4.C24H22FN3O4.C18H19N3O4.C12H12N2O2.C11H12N2O2.C7H6BrF.C5H11NO2.Li.2H2O/c1-33-23(30)7-4-12-27-24(31)21-13-19-18-5-2-3-6-20(18)28(22(19)15-29(21)25(27)32)14-16-8-10-17(26)11-9-16;25-16-9-7-15(8-10-16)13-27-19-5-2-1-4-17(19)18-12-20-23(31)26(11-3-6-22(29)30)24(32)28(20)14-21(18)27;1-25-16(22)7-4-8-20-17(23)15-9-12-11-5-2-3-6-13(11)19-14(12)10-21(15)18(20)24;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;1-8-5(7)3-2-4-6;;;/h2-3,5-6,8-11,21H,4,7,12-15H2,1H3;1-2,4-5,7-10,20H,3,6,11-14H2,(H,29,30);2-3,5-6,15,19H,4,7-10H2,1H3;1-4,10,13-14H,5-6H2,(H,15,16);1-4,6,9,13H,5,12H2,(H,14,15);1-4H,5H2;2-4,6H2,1H3;;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;4-[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]butanoic acid;methyl 4-aminobutanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;methyl 4-[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]butanoate;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;4-[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]butanoic acid;methyl 4-aminobutanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;methyl 4-[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]butanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate has a molecular weight of 1994.91 g/mol, XLogP of 9.67, 24 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;4-[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]butanoic acid;methyl 4-aminobutanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;methyl 4-[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]butanoate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydroxide;hydrate is sourced from PubChem (CID 161433228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).