tert-butyl 4-[[3-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-3-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 9-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylate;methane;4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid

C154H198F3N17O30 — CID 159790168

About tert-butyl 4-[[3-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-3-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 9-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylate;methane;4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid

tert-butyl 4-[[3-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-3-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 9-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylate;methane;4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 159790168) has the molecular formula C154H198F3N17O30 and a molecular weight of 2824.36 g/mol. Its IUPAC name is tert-butyl 4-[[3-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-3-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 9-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylate;methane;4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-3-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 9-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylate;methane;4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 159790168
• Molecular Formula: C154H198F3N17O30
• Molecular Weight: 2824.36 g/mol
• Exact Mass: 2822.44
• IUPAC Name: tert-butyl 4-[[3-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-3-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 9-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylate;methane;4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: C.C.C.C.CC(C)(C)OC(=O)c1ccc(Cn2cc(CCN)c3cc(OCCN4CCOCC4)ccc32)cc1.CC(C)(C)OC(=O)c1ccc(Cn2cc(CC[N+](=O)[O-])c3cc(OCCN4CCOCC4)ccc32)cc1.CCOC(=O)C1NCCc2c1n(Cc1ccc(C(=O)OC(C)(C)C)cc1)c1ccc(OCCN3CCOCC3)cc21.CN1C(=O)C2c3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)O)cc3)CCN2C1=O.CN1C(=O)C2c3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)OC(C)(C)C)cc3)CCN2C1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H38N4O6.C32H41N3O6.C28H30N4O6.C28H35N3O6.C28H37N3O4.C2HF3O2.4CH4/c1-32(2,3)42-30(38)22-7-5-21(6-8-22)20-36-26-10-9-23(41-18-15-34-13-16-40-17-14-34)19-25(26)24-11-12-35-28(27(24)36)29(37)33(4)31(35)39;1-5-39-31(37)28-29-25(12-13-33-28)26-20-24(40-19-16-34-14-17-38-18-15-34)10-11-27(26)35(29)21-22-6-8-23(9-7-22)30(36)41-32(2,3)4;1-29-26(33)25-24-21(8-9-31(25)28(29)36)22-16-20(38-15-12-30-10-13-37-14-11-30)6-7-23(22)32(24)17-18-2-4-19(5-3-18)27(34)35;1-28(2,3)37-27(32)22-6-4-21(5-7-22)19-30-20-23(10-11-31(33)34)25-18-24(8-9-26(25)30)36-17-14-29-12-15-35-16-13-29;1-28(2,3)35-27(32)22-6-4-21(5-7-22)19-31-20-23(10-11-29)25-18-24(8-9-26(25)31)34-17-14-30-12-15-33-16-13-30;3-2(4,5)1(6)7;;;;/h5-10,19,28H,11-18,20H2,1-4H3;6-11,20,28,33H,5,12-19,21H2,1-4H3;2-7,16,25H,8-15,17H2,1H3,(H,34,35);4-9,18,20H,10-17,19H2,1-3H3;4-9,18,20H,10-17,19,29H2,1-3H3;(H,6,7);4*1H4
• InChIKey: XACMJKSKALVONV-UHFFFAOYSA-N
• XLogP: 21.75
• TPSA: 501.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 42
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2824.36
LogP ≤ 5	21.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-3-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 9-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylate;methane;4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-[[3-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-3-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 9-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylate;methane;4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 159790168) is tert-butyl 4-[[3-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-3-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 9-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylate;methane;4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-[[3-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-3-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 9-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylate;methane;4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-[[3-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-3-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 9-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylate;methane;4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid is C.C.C.C.CC(C)(C)OC(=O)c1ccc(Cn2cc(CCN)c3cc(OCCN4CCOCC4)ccc32)cc1.CC(C)(C)OC(=O)c1ccc(Cn2cc(CC[N+](=O)[O-])c3cc(OCCN4CCOCC4)ccc32)cc1.CCOC(=O)C1NCCc2c1n(Cc1ccc(C(=O)OC(C)(C)C)cc1)c1ccc(OCCN3CCOCC3)cc21.CN1C(=O)C2c3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)O)cc3)CCN2C1=O.CN1C(=O)C2c3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)OC(C)(C)C)cc3)CCN2C1=O.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[[3-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-3-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 9-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylate;methane;4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is XACMJKSKALVONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6.C32H41N3O6.C28H30N4O6.C28H35N3O6.C28H37N3O4.C2HF3O2.4CH4/c1-32(2,3)42-30(38)22-7-5-21(6-8-22)20-36-26-10-9-23(41-18-15-34-13-16-40-17-14-34)19-25(26)24-11-12-35-28(27(24)36)29(37)33(4)31(35)39;1-5-39-31(37)28-29-25(12-13-33-28)26-20-24(40-19-16-34-14-17-38-18-15-34)10-11-27(26)35(29)21-22-6-8-23(9-7-22)30(36)41-32(2,3)4;1-29-26(33)25-24-21(8-9-31(25)28(29)36)22-16-20(38-15-12-30-10-13-37-14-11-30)6-7-23(22)32(24)17-18-2-4-19(5-3-18)27(34)35;1-28(2,3)37-27(32)22-6-4-21(5-7-22)19-30-20-23(10-11-31(33)34)25-18-24(8-9-26(25)30)36-17-14-29-12-15-35-16-13-29;1-28(2,3)35-27(32)22-6-4-21(5-7-22)19-31-20-23(10-11-29)25-18-24(8-9-26(25)31)34-17-14-30-12-15-33-16-13-30;3-2(4,5)1(6)7;;;;/h5-10,19,28H,11-18,20H2,1-4H3;6-11,20,28,33H,5,12-19,21H2,1-4H3;2-7,16,25H,8-15,17H2,1H3,(H,34,35);4-9,18,20H,10-17,19H2,1-3H3;4-9,18,20H,10-17,19,29H2,1-3H3;(H,6,7);4*1H4.

What are the key properties of tert-butyl 4-[[3-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-3-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 9-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylate;methane;4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?

tert-butyl 4-[[3-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-3-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 9-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylate;methane;4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 2824.36 g/mol, XLogP of 21.75, 42 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-3-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 9-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylate;methane;4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159790168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).