(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-cyanatopropanoate;tert-butyl 3-[(15S)-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;(3S)-9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;methane;(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride

C126H138BrClF4N14O21 — CID 158147993

About (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-cyanatopropanoate;tert-butyl 3-[(15S)-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;(3S)-9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;methane;(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-cyanatopropanoate;tert-butyl 3-[(15S)-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;(3S)-9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;methane;(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride (PubChem CID 158147993) has the molecular formula C126H138BrClF4N14O21 and a molecular weight of 2375.92 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-cyanatopropanoate;tert-butyl 3-[(15S)-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;(3S)-9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;methane;(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-cyanatopropanoate;tert-butyl 3-[(15S)-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;(3S)-9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;methane;(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
• PubChem CID: 158147993
• Molecular Formula: C126H138BrClF4N14O21
• Molecular Weight: 2375.92 g/mol
• Exact Mass: 2372.90
• IUPAC Name: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-cyanatopropanoate;tert-butyl 3-[(15S)-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;(3S)-9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;methane;(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
• SMILES: C.CC(C)(C)OC(=O)CCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.CC(C)(C)OC(=O)CCOC#N.CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2Cc2ccc(F)cc2)C[C@H]1C(=O)O.Cl.Fc1ccc(CBr)cc1.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)C1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1.O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1
• InChI: InChI=1S/C27H28FN3O4.C24H25FN2O4.C19H17FN2O2.C17H20N2O4.C12H12N2O2.C11H12N2O2.C8H13NO3.C7H6BrF.CH4.ClH/c1-27(2,3)35-24(32)12-13-29-25(33)22-14-20-19-6-4-5-7-21(19)30(23(20)16-31(22)26(29)34)15-17-8-10-18(28)11-9-17;1-24(2,3)31-23(30)27-14-21-18(12-20(27)22(28)29)17-6-4-5-7-19(17)26(21)13-15-8-10-16(25)11-9-15;20-13-7-5-12(6-8-13)11-22-17-4-2-1-3-14(17)15-9-16(19(23)24)21-10-18(15)22;1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13;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;1-8(2,3)12-7(10)4-5-11-6-9;8-5-6-1-3-7(9)4-2-6;;/h4-11,22H,12-16H2,1-3H3;4-11,20H,12-14H2,1-3H3,(H,28,29);1-8,16,21H,9-11H2,(H,23,24);4-7,14,18H,8-9H2,1-3H3,(H,20,21);1-4,10,13-14H,5-6H2,(H,15,16);1-4,6,9,13H,5,12H2,(H,14,15);4-5H2,1-3H3;1-4H,5H2;1H4;1H/t22-;20-;;14-;10-;9-;;;;/m00.000..../s1
• InChIKey: NILSTCXPBFNQMF-OHMSQPMQSA-N
• XLogP: 22.05
• TPSA: 484.06 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2375.92
LogP ≤ 5	22.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-cyanatopropanoate;tert-butyl 3-[(15S)-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;(3S)-9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;methane;(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride?

The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-cyanatopropanoate;tert-butyl 3-[(15S)-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;(3S)-9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;methane;(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride (CID 158147993) is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-cyanatopropanoate;tert-butyl 3-[(15S)-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;(3S)-9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;methane;(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride.

What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-cyanatopropanoate;tert-butyl 3-[(15S)-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;(3S)-9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;methane;(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride?

The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-cyanatopropanoate;tert-butyl 3-[(15S)-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;(3S)-9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;methane;(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride is C.CC(C)(C)OC(=O)CCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.CC(C)(C)OC(=O)CCOC#N.CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2Cc2ccc(F)cc2)C[C@H]1C(=O)O.Cl.Fc1ccc(CBr)cc1.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)C1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1.O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1.

What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-cyanatopropanoate;tert-butyl 3-[(15S)-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;(3S)-9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;methane;(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride?

The InChIKey is NILSTCXPBFNQMF-OHMSQPMQSA-N. The full InChI is InChI=1S/C27H28FN3O4.C24H25FN2O4.C19H17FN2O2.C17H20N2O4.C12H12N2O2.C11H12N2O2.C8H13NO3.C7H6BrF.CH4.ClH/c1-27(2,3)35-24(32)12-13-29-25(33)22-14-20-19-6-4-5-7-21(19)30(23(20)16-31(22)26(29)34)15-17-8-10-18(28)11-9-17;1-24(2,3)31-23(30)27-14-21-18(12-20(27)22(28)29)17-6-4-5-7-19(17)26(21)13-15-8-10-16(25)11-9-15;20-13-7-5-12(6-8-13)11-22-17-4-2-1-3-14(17)15-9-16(19(23)24)21-10-18(15)22;1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13;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;1-8(2,3)12-7(10)4-5-11-6-9;8-5-6-1-3-7(9)4-2-6;;/h4-11,22H,12-16H2,1-3H3;4-11,20H,12-14H2,1-3H3,(H,28,29);1-8,16,21H,9-11H2,(H,23,24);4-7,14,18H,8-9H2,1-3H3,(H,20,21);1-4,10,13-14H,5-6H2,(H,15,16);1-4,6,9,13H,5,12H2,(H,14,15);4-5H2,1-3H3;1-4H,5H2;1H4;1H/t22-;20-;;14-;10-;9-;;;;/m00.000..../s1.

What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-cyanatopropanoate;tert-butyl 3-[(15S)-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;(3S)-9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;methane;(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride?

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-cyanatopropanoate;tert-butyl 3-[(15S)-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;(3S)-9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;methane;(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride has a molecular weight of 2375.92 g/mol, XLogP of 22.05, 20 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-cyanatopropanoate;tert-butyl 3-[(15S)-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;(3S)-9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;methane;(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 158147993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).