tert-butyl 4-[[2-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-8-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;methane;hydrochloride

C122H160ClN13O22 — CID 158421358

IUPACtert-butyl 4-[[2-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-8-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;methane;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)c1ccc(Cn2c(CCN)cc3cc(OCCN4CCOCC4)ccc32)cc1.CC(C)(C)OC(=O)c1ccc(Cn2c(CC[N+](=O)[O-])cc3cc(OCCN4CCOCC4)ccc32)cc1.CCOC(=O)C1NCCc2c1c1cc(OCCN3CCOCC3)ccc1n2Cc1ccc(C(=O)OC(C)(C)C)cc1.CN1C(=O)C2c3c(n(Cc4ccc(C(=O)OC(C)(C)C)cc4)c4ccc(OCCN5CCOCC5)cc34)CCN2C1=O.Cl
InChIInChI=1S/C32H38N4O6.C32H41N3O6.C28H35N3O6.C28H37N3O4.2CH4.ClH/c1-32(2,3)42-30(38)22-7-5-21(6-8-22)20-36-25-10-9-23(41-18-15-34-13-16-40-17-14-34)19-24(25)27-26(36)11-12-35-28(27)29(37)33(4)31(35)39;1-5-39-31(37)29-28-25-20-24(40-19-16-34-14-17-38-18-15-34)10-11-26(25)35(27(28)12-13-33-29)21-22-6-8-23(9-7-22)30(36)41-32(2,3)4;1-28(2,3)37-27(32)22-6-4-21(5-7-22)20-30-24(10-11-31(33)34)18-23-19-25(8-9-26(23)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)20-31-24(10-11-29)18-23-19-25(8-9-26(23)31)34-17-14-30-12-15-33-16-13-30;;;/h5-10,19,28H,11-18,20H2,1-4H3;6-11,20,29,33H,5,12-19,21H2,1-4H3;4-9,18-19H,10-17,20H2,1-3H3;4-9,18-19H,10-17,20,29H2,1-3H3;2*1H4;1H
InChIKeyYFGWCYURCVPHPS-UHFFFAOYSA-N
MW2196.14 g/mol
LogP17.68
Rot. Bonds35

About tert-butyl 4-[[2-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-8-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;methane;hydrochloride

tert-butyl 4-[[2-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-8-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;methane;hydrochloride (PubChem CID 158421358) has the molecular formula C122H160ClN13O22 and a molecular weight of 2196.14 g/mol. Its IUPAC name is tert-butyl 4-[[2-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-8-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;methane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[[2-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-8-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;methane;hydrochloride
PubChem CID158421358
Molecular FormulaC122H160ClN13O22
Molecular Weight2196.14 g/mol
Exact Mass2194.15
IUPAC Nametert-butyl 4-[[2-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-8-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;methane;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)c1ccc(Cn2c(CCN)cc3cc(OCCN4CCOCC4)ccc32)cc1.CC(C)(C)OC(=O)c1ccc(Cn2c(CC[N+](=O)[O-])cc3cc(OCCN4CCOCC4)ccc32)cc1.CCOC(=O)C1NCCc2c1c1cc(OCCN3CCOCC3)ccc1n2Cc1ccc(C(=O)OC(C)(C)C)cc1.CN1C(=O)C2c3c(n(Cc4ccc(C(=O)OC(C)(C)C)cc4)c4ccc(OCCN5CCOCC5)cc34)CCN2C1=O.Cl
InChIInChI=1S/C32H38N4O6.C32H41N3O6.C28H35N3O6.C28H37N3O4.2CH4.ClH/c1-32(2,3)42-30(38)22-7-5-21(6-8-22)20-36-25-10-9-23(41-18-15-34-13-16-40-17-14-34)19-24(25)27-26(36)11-12-35-28(27)29(37)33(4)31(35)39;1-5-39-31(37)29-28-25-20-24(40-19-16-34-14-17-38-18-15-34)10-11-26(25)35(27(28)12-13-33-29)21-22-6-8-23(9-7-22)30(36)41-32(2,3)4;1-28(2,3)37-27(32)22-6-4-21(5-7-22)20-30-24(10-11-31(33)34)18-23-19-25(8-9-26(23)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)20-31-24(10-11-29)18-23-19-25(8-9-26(23)31)34-17-14-30-12-15-33-16-13-30;;;/h5-10,19,28H,11-18,20H2,1-4H3;6-11,20,29,33H,5,12-19,21H2,1-4H3;4-9,18-19H,10-17,20H2,1-3H3;4-9,18-19H,10-17,20,29H2,1-3H3;2*1H4;1H
InChIKeyYFGWCYURCVPHPS-UHFFFAOYSA-N
XLogP17.68
TPSA359.83 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds35
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002196.14
LogP ≤ 517.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

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'}

Analyze tert-butyl 4-[[2-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-8-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;methane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-8-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;methane;hydrochloride?
The IUPAC name of tert-butyl 4-[[2-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-8-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;methane;hydrochloride (CID 158421358) is tert-butyl 4-[[2-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-8-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;methane;hydrochloride.
What is the SMILES notation for tert-butyl 4-[[2-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-8-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;methane;hydrochloride?
The canonical SMILES for tert-butyl 4-[[2-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-8-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;methane;hydrochloride is C.C.CC(C)(C)OC(=O)c1ccc(Cn2c(CCN)cc3cc(OCCN4CCOCC4)ccc32)cc1.CC(C)(C)OC(=O)c1ccc(Cn2c(CC[N+](=O)[O-])cc3cc(OCCN4CCOCC4)ccc32)cc1.CCOC(=O)C1NCCc2c1c1cc(OCCN3CCOCC3)ccc1n2Cc1ccc(C(=O)OC(C)(C)C)cc1.CN1C(=O)C2c3c(n(Cc4ccc(C(=O)OC(C)(C)C)cc4)c4ccc(OCCN5CCOCC5)cc34)CCN2C1=O.Cl.
What is the InChIKey of tert-butyl 4-[[2-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-8-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;methane;hydrochloride?
The InChIKey is YFGWCYURCVPHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6.C32H41N3O6.C28H35N3O6.C28H37N3O4.2CH4.ClH/c1-32(2,3)42-30(38)22-7-5-21(6-8-22)20-36-25-10-9-23(41-18-15-34-13-16-40-17-14-34)19-24(25)27-26(36)11-12-35-28(27)29(37)33(4)31(35)39;1-5-39-31(37)29-28-25-20-24(40-19-16-34-14-17-38-18-15-34)10-11-26(25)35(27(28)12-13-33-29)21-22-6-8-23(9-7-22)30(36)41-32(2,3)4;1-28(2,3)37-27(32)22-6-4-21(5-7-22)20-30-24(10-11-31(33)34)18-23-19-25(8-9-26(23)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)20-31-24(10-11-29)18-23-19-25(8-9-26(23)31)34-17-14-30-12-15-33-16-13-30;;;/h5-10,19,28H,11-18,20H2,1-4H3;6-11,20,29,33H,5,12-19,21H2,1-4H3;4-9,18-19H,10-17,20H2,1-3H3;4-9,18-19H,10-17,20,29H2,1-3H3;2*1H4;1H.
What are the key properties of tert-butyl 4-[[2-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-8-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;methane;hydrochloride?
tert-butyl 4-[[2-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-8-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;methane;hydrochloride has a molecular weight of 2196.14 g/mol, XLogP of 17.68, 35 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(2-aminoethyl)-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-(2-nitroethyl)indol-1-yl]methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-8-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;methane;hydrochloride is sourced from PubChem (CID 158421358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).