4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate

C107H90Cl2F10N14O12 — CID 172982977

IUPAC4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESC/C(=N\NC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)c1ccc(C(=O)O)cc1.N#Cc1ccccc1Cn1c2ccccc2c2cc(C(=O)OCCN3CCOCC3)ncc21.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc(F)cc(C(F)(F)F)c3)c2cn1.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2cn1
InChIInChI=1S/C28H20Cl2N4O3.C27H23F6N3O3.C26H23F4N3O3.C26H24N4O3/c1-16(17-6-8-18(9-7-17)28(36)37)32-33-27(35)24-13-22-21-4-2-3-5-25(21)34(26(22)14-31-24)15-19-12-20(29)10-11-23(19)30;28-26(29,30)18-6-5-17(21(13-18)27(31,32)33)16-36-23-4-2-1-3-19(23)20-14-22(34-15-24(20)36)25(37)39-12-9-35-7-10-38-11-8-35;27-19-12-17(11-18(13-19)26(28,29)30)16-33-23-4-2-1-3-20(23)21-14-22(31-15-24(21)33)25(34)36-10-7-32-5-8-35-9-6-32;27-16-19-5-1-2-6-20(19)18-30-24-8-4-3-7-21(24)22-15-23(28-17-25(22)30)26(31)33-14-11-29-9-12-32-13-10-29/h2-14H,15H2,1H3,(H,33,35)(H,36,37);1-6,13-15H,7-12,16H2;1-4,11-15H,5-10,16H2;1-8,15,17H,9-14,18H2/b32-16+;;;
InChIKeyWYPOIJRMKWPGCK-QCPYNQIGSA-N
MW2024.87 g/mol
LogP20.64
Rot. Bonds24

About 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate

4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 172982977) has the molecular formula C107H90Cl2F10N14O12 and a molecular weight of 2024.87 g/mol. Its IUPAC name is 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID172982977
Molecular FormulaC107H90Cl2F10N14O12
Molecular Weight2024.87 g/mol
Exact Mass2022.61
IUPAC Name4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESC/C(=N\NC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)c1ccc(C(=O)O)cc1.N#Cc1ccccc1Cn1c2ccccc2c2cc(C(=O)OCCN3CCOCC3)ncc21.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc(F)cc(C(F)(F)F)c3)c2cn1.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2cn1
InChIInChI=1S/C28H20Cl2N4O3.C27H23F6N3O3.C26H23F4N3O3.C26H24N4O3/c1-16(17-6-8-18(9-7-17)28(36)37)32-33-27(35)24-13-22-21-4-2-3-5-25(21)34(26(22)14-31-24)15-19-12-20(29)10-11-23(19)30;28-26(29,30)18-6-5-17(21(13-18)27(31,32)33)16-36-23-4-2-1-3-19(23)20-14-22(34-15-24(20)36)25(37)39-12-9-35-7-10-38-11-8-35;27-19-12-17(11-18(13-19)26(28,29)30)16-33-23-4-2-1-3-20(23)21-14-22(31-15-24(21)33)25(34)36-10-7-32-5-8-35-9-6-32;27-16-19-5-1-2-6-20(19)18-30-24-8-4-3-7-21(24)22-15-23(28-17-25(22)30)26(31)33-14-11-29-9-12-32-13-10-29/h2-14H,15H2,1H3,(H,33,35)(H,36,37);1-6,13-15H,7-12,16H2;1-4,11-15H,5-10,16H2;1-8,15,17H,9-14,18H2/b32-16+;;;
InChIKeyWYPOIJRMKWPGCK-QCPYNQIGSA-N
XLogP20.64
TPSA290.14 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002024.87
LogP ≤ 520.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

11-[(2,5-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-4,5,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12,14,16-heptaen-6-one;10-[(2,5-dichlorophenyl)methyl]-3-hydroxy-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-N-[(4-methylcyclohexyl)methyl]cyclopropanecarboxamide;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-2-(trifluoromethyl)benzamide;formonitrile
CID 159883959
N-[(E)-1-(4-acetylphenyl)ethylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 172943085
N-[(4-cyanocyclohexyl)methyl]-N-[[9-[(2,5-dichlorophenyl)methyl]carbazol-3-yl]methyl]-2-prop-1-en-2-yloxyacetamide;10-[(2,5-dichlorophenyl)methyl]-5-methylidene-4-(2-morpholin-4-ylethyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-3-ol;2-morpholin-4-ylethyl 9-[(2,3,4-trifluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 158535671
9-[(2,5-Dichlorophenyl)methyl]-3-ethylpyrido[3,4-b]indole;2-(dimethylamino)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;methyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 159200167
10-[(2,5-dichlorophenyl)methyl]-5-methylidene-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-3-ol;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;2-morpholin-4-ylethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 159941115
[2-[(4-Cyanocyclohexyl)methyl-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]amino]-2-oxoethyl] acetate;10-[(2,5-dichlorophenyl)methyl]-3-hydroxy-4-(2-morpholin-4-ylethyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;[2-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl-[(4-methylcyclohexyl)methyl]amino]-2-oxoethyl] acetate;formonitrile
CID 160151977
1-[9-[(2,5-Dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]ethanone;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methanol;2-(dimethylamino)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;methyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 160627199
2-(2,5-Dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,3,4-trifluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 162116214
9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;4-[(E)-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]hydrazinylidene]methyl]benzoic acid;oxolan-3-ylmethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 172972196
N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;cyclopentylmethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;(E)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine;2-morpholin-4-ylethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-phenylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 172987570

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate (CID 172982977) is 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate is C/C(=N\NC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)c1ccc(C(=O)O)cc1.N#Cc1ccccc1Cn1c2ccccc2c2cc(C(=O)OCCN3CCOCC3)ncc21.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc(F)cc(C(F)(F)F)c3)c2cn1.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2cn1.
What is the InChIKey of 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is WYPOIJRMKWPGCK-QCPYNQIGSA-N. The full InChI is InChI=1S/C28H20Cl2N4O3.C27H23F6N3O3.C26H23F4N3O3.C26H24N4O3/c1-16(17-6-8-18(9-7-17)28(36)37)32-33-27(35)24-13-22-21-4-2-3-5-25(21)34(26(22)14-31-24)15-19-12-20(29)10-11-23(19)30;28-26(29,30)18-6-5-17(21(13-18)27(31,32)33)16-36-23-4-2-1-3-19(23)20-14-22(34-15-24(20)36)25(37)39-12-9-35-7-10-38-11-8-35;27-19-12-17(11-18(13-19)26(28,29)30)16-33-23-4-2-1-3-20(23)21-14-22(31-15-24(21)33)25(34)36-10-7-32-5-8-35-9-6-32;27-16-19-5-1-2-6-20(19)18-30-24-8-4-3-7-21(24)22-15-23(28-17-25(22)30)26(31)33-14-11-29-9-12-32-13-10-29/h2-14H,15H2,1H3,(H,33,35)(H,36,37);1-6,13-15H,7-12,16H2;1-4,11-15H,5-10,16H2;1-8,15,17H,9-14,18H2/b32-16+;;;.
What are the key properties of 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate?
4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 2024.87 g/mol, XLogP of 20.64, 24 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 172982977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).