2-morpholin-4-ylethyl 9-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-pyridin-3-ylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

C105H93BrCl2F7N13O14 — CID 159930389

IUPAC2-morpholin-4-ylethyl 9-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-pyridin-3-ylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1Cn1c2ccccc2c2cc(C(=O)OCCN3CCOCC3)ncc21.O=C(OCCCc1cccnc1)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc(C(F)(F)F)ccc3Br)c2cn1.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3ccc(F)c(C(F)(F)F)c3)c2cn1
InChIInChI=1S/C27H21Cl2N3O2.C26H23BrF3N3O3.C26H23F4N3O3.C26H26N4O6/c28-20-9-10-23(29)19(13-20)17-32-25-8-2-1-7-21(25)22-14-24(31-16-26(22)32)27(33)34-12-4-6-18-5-3-11-30-15-18;27-21-6-5-18(26(28,29)30)13-17(21)16-33-23-4-2-1-3-19(23)20-14-22(31-15-24(20)33)25(34)36-12-9-32-7-10-35-11-8-32;27-21-6-5-17(13-20(21)26(28,29)30)16-33-23-4-2-1-3-18(23)19-14-22(31-15-24(19)33)25(34)36-12-9-32-7-10-35-11-8-32;1-34-25-7-6-19(30(32)33)14-18(25)17-29-23-5-3-2-4-20(23)21-15-22(27-16-24(21)29)26(31)36-13-10-28-8-11-35-12-9-28/h1-3,5,7-11,13-16H,4,6,12,17H2;2*1-6,13-15H,7-12,16H2;2-7,14-16H,8-13,17H2,1H3
InChIKeyNZOGUFRGKKLYJH-UHFFFAOYSA-N
MW2044.77 g/mol
LogP20.77
Rot. Bonds27

About 2-morpholin-4-ylethyl 9-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-pyridin-3-ylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

2-morpholin-4-ylethyl 9-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-pyridin-3-ylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 159930389) has the molecular formula C105H93BrCl2F7N13O14 and a molecular weight of 2044.77 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 9-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-pyridin-3-ylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 9-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-pyridin-3-ylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID159930389
Molecular FormulaC105H93BrCl2F7N13O14
Molecular Weight2044.77 g/mol
Exact Mass2041.54
IUPAC Name2-morpholin-4-ylethyl 9-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-pyridin-3-ylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1Cn1c2ccccc2c2cc(C(=O)OCCN3CCOCC3)ncc21.O=C(OCCCc1cccnc1)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc(C(F)(F)F)ccc3Br)c2cn1.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3ccc(F)c(C(F)(F)F)c3)c2cn1
InChIInChI=1S/C27H21Cl2N3O2.C26H23BrF3N3O3.C26H23F4N3O3.C26H26N4O6/c28-20-9-10-23(29)19(13-20)17-32-25-8-2-1-7-21(25)22-14-24(31-16-26(22)32)27(33)34-12-4-6-18-5-3-11-30-15-18;27-21-6-5-18(26(28,29)30)13-17(21)16-33-23-4-2-1-3-19(23)20-14-22(31-15-24(20)33)25(34)36-12-9-32-7-10-35-11-8-32;27-21-6-5-17(13-20(21)26(28,29)30)16-33-23-4-2-1-3-18(23)19-14-22(31-15-24(19)33)25(34)36-12-9-32-7-10-35-11-8-32;1-34-25-7-6-19(30(32)33)14-18(25)17-29-23-5-3-2-4-20(23)21-15-22(27-16-24(21)29)26(31)36-13-10-28-8-11-35-12-9-28/h1-3,5,7-11,13-16H,4,6,12,17H2;2*1-6,13-15H,7-12,16H2;2-7,14-16H,8-13,17H2,1H3
InChIKeyNZOGUFRGKKLYJH-UHFFFAOYSA-N
XLogP20.77
TPSA279.15 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002044.77
LogP ≤ 520.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 2-morpholin-4-ylethyl 9-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-pyridin-3-ylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

2-Morpholin-4-ylethyl 9-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-pyridin-3-ylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 160159118
10-[(2,5-Dichlorophenyl)methyl]-3-methyl-5-methylidene-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaene;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl 2-chloropyridine-3-carboxylate;ethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(2,5-dichlorophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate
CID 159099361
10-[(2,5-Dichlorophenyl)methyl]-3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;ethyl 6-amino-9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(2,5-dichlorophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate
CID 160480134

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 9-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-pyridin-3-ylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 9-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-pyridin-3-ylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 159930389) is 2-morpholin-4-ylethyl 9-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-pyridin-3-ylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 9-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-pyridin-3-ylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 9-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-pyridin-3-ylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is COc1ccc([N+](=O)[O-])cc1Cn1c2ccccc2c2cc(C(=O)OCCN3CCOCC3)ncc21.O=C(OCCCc1cccnc1)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc(C(F)(F)F)ccc3Br)c2cn1.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3ccc(F)c(C(F)(F)F)c3)c2cn1.
What is the InChIKey of 2-morpholin-4-ylethyl 9-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-pyridin-3-ylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is NZOGUFRGKKLYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O2.C26H23BrF3N3O3.C26H23F4N3O3.C26H26N4O6/c28-20-9-10-23(29)19(13-20)17-32-25-8-2-1-7-21(25)22-14-24(31-16-26(22)32)27(33)34-12-4-6-18-5-3-11-30-15-18;27-21-6-5-18(26(28,29)30)13-17(21)16-33-23-4-2-1-3-19(23)20-14-22(31-15-24(20)33)25(34)36-12-9-32-7-10-35-11-8-32;27-21-6-5-17(13-20(21)26(28,29)30)16-33-23-4-2-1-3-18(23)19-14-22(31-15-24(19)33)25(34)36-12-9-32-7-10-35-11-8-32;1-34-25-7-6-19(30(32)33)14-18(25)17-29-23-5-3-2-4-20(23)21-15-22(27-16-24(21)29)26(31)36-13-10-28-8-11-35-12-9-28/h1-3,5,7-11,13-16H,4,6,12,17H2;2*1-6,13-15H,7-12,16H2;2-7,14-16H,8-13,17H2,1H3.
What are the key properties of 2-morpholin-4-ylethyl 9-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-pyridin-3-ylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
2-morpholin-4-ylethyl 9-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-pyridin-3-ylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 2044.77 g/mol, XLogP of 20.77, 27 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 9-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-methoxy-5-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-pyridin-3-ylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 159930389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).