tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethyl 3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indol-3-yl]methylamino]propanoate;ethyl prop-2-enoate;3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid

C130H148F5N15O16 — CID 157482269

About tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethyl 3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indol-3-yl]methylamino]propanoate;ethyl prop-2-enoate;3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid

tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethyl 3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indol-3-yl]methylamino]propanoate;ethyl prop-2-enoate;3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid (PubChem CID 157482269) has the molecular formula C130H148F5N15O16 and a molecular weight of 2271.69 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethyl 3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indol-3-yl]methylamino]propanoate;ethyl prop-2-enoate;3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethyl 3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indol-3-yl]methylamino]propanoate;ethyl prop-2-enoate;3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid
• PubChem CID: 157482269
• Molecular Formula: C130H148F5N15O16
• Molecular Weight: 2271.69 g/mol
• Exact Mass: 2270.11
• IUPAC Name: tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethyl 3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indol-3-yl]methylamino]propanoate;ethyl prop-2-enoate;3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid
• SMILES: C=CC(=O)OCC.CC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2Cc2ccc(F)cc2)CC1CN.CCOC(=O)CCN1CC2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.CCOC(=O)CCNCC1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1.CCOC(=O)CCNCC1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1C(=O)OC(C)(C)C.O=C(O)CCN1CC2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O
• InChI: InChI=1S/C29H36FN3O4.C25H26FN3O3.2C24H28FN3O2.C23H22FN3O3.C5H8O2/c1-5-36-27(34)14-15-31-17-22-16-24-23-8-6-7-9-25(23)33(18-20-10-12-21(30)13-11-20)26(24)19-32(22)28(35)37-29(2,3)4;1-2-32-24(30)11-12-27-15-19-13-21-20-5-3-4-6-22(20)29(23(21)16-28(19)25(27)31)14-17-7-9-18(26)10-8-17;1-24(2,3)30-23(29)27-15-22-20(12-18(27)13-26)19-6-4-5-7-21(19)28(22)14-16-8-10-17(25)11-9-16;1-2-30-24(29)11-12-26-14-19-13-21-20-5-3-4-6-22(20)28(23(21)15-27-19)16-17-7-9-18(25)10-8-17;24-16-7-5-15(6-8-16)12-27-20-4-2-1-3-18(20)19-11-17-13-25(10-9-22(28)29)23(30)26(17)14-21(19)27;1-3-5(6)7-4-2/h6-13,22,31H,5,14-19H2,1-4H3;3-10,19H,2,11-16H2,1H3;4-11,18H,12-15,26H2,1-3H3;3-10,19,26-27H,2,11-16H2,1H3;1-8,17H,9-14H2,(H,28,29);3H,1,4H2,2H3
• InChIKey: BWHIGKLQNRZBQC-UHFFFAOYSA-N
• XLogP: 21.01
• TPSA: 335.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2271.69
LogP ≤ 5	21.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethyl 3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indol-3-yl]methylamino]propanoate;ethyl prop-2-enoate;3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid?

The IUPAC name of tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethyl 3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indol-3-yl]methylamino]propanoate;ethyl prop-2-enoate;3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid (CID 157482269) is tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethyl 3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indol-3-yl]methylamino]propanoate;ethyl prop-2-enoate;3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid.

What is the SMILES notation for tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethyl 3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indol-3-yl]methylamino]propanoate;ethyl prop-2-enoate;3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid?

The canonical SMILES for tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethyl 3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indol-3-yl]methylamino]propanoate;ethyl prop-2-enoate;3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid is C=CC(=O)OCC.CC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2Cc2ccc(F)cc2)CC1CN.CCOC(=O)CCN1CC2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.CCOC(=O)CCNCC1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1.CCOC(=O)CCNCC1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1C(=O)OC(C)(C)C.O=C(O)CCN1CC2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.

What is the InChIKey of tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethyl 3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indol-3-yl]methylamino]propanoate;ethyl prop-2-enoate;3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid?

The InChIKey is BWHIGKLQNRZBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O4.C25H26FN3O3.2C24H28FN3O2.C23H22FN3O3.C5H8O2/c1-5-36-27(34)14-15-31-17-22-16-24-23-8-6-7-9-25(23)33(18-20-10-12-21(30)13-11-20)26(24)19-32(22)28(35)37-29(2,3)4;1-2-32-24(30)11-12-27-15-19-13-21-20-5-3-4-6-22(20)29(23(21)16-28(19)25(27)31)14-17-7-9-18(26)10-8-17;1-24(2,3)30-23(29)27-15-22-20(12-18(27)13-26)19-6-4-5-7-21(19)28(22)14-16-8-10-17(25)11-9-16;1-2-30-24(29)11-12-26-14-19-13-21-20-5-3-4-6-22(20)28(23(21)15-27-19)16-17-7-9-18(25)10-8-17;24-16-7-5-15(6-8-16)12-27-20-4-2-1-3-18(20)19-11-17-13-25(10-9-22(28)29)23(30)26(17)14-21(19)27;1-3-5(6)7-4-2/h6-13,22,31H,5,14-19H2,1-4H3;3-10,19H,2,11-16H2,1H3;4-11,18H,12-15,26H2,1-3H3;3-10,19,26-27H,2,11-16H2,1H3;1-8,17H,9-14H2,(H,28,29);3H,1,4H2,2H3.

What are the key properties of tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethyl 3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indol-3-yl]methylamino]propanoate;ethyl prop-2-enoate;3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid?

tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethyl 3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indol-3-yl]methylamino]propanoate;ethyl prop-2-enoate;3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid has a molecular weight of 2271.69 g/mol, XLogP of 21.01, 32 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethyl 3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indol-3-yl]methylamino]propanoate;ethyl prop-2-enoate;3-[8-[(4-fluorophenyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid is sourced from PubChem (CID 157482269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).