methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-enyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C122H104Br3Cl2F3N10O11S3 — CID 158687777

IUPACmethyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-enyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.C=CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.CC(C)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccccc2)cc1.COC(=O)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccccc2)cc1.FC(F)(F)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccccc2)cc1
InChIInChI=1S/C27H25BrN2OS.C26H21BrN2O3S.C25H18BrF3N2OS.C22H21ClN2O3.C22H19ClN2O3/c1-17(2)18-8-10-19(11-9-18)26-25-22(23-16-20(28)12-13-24(23)29-25)14-15-30(26)27(32)31-21-6-4-3-5-7-21;1-31-25(30)17-9-7-16(8-10-17)24-23-20(21-15-18(27)11-12-22(21)28-23)13-14-29(24)26(33)32-19-5-3-2-4-6-19;26-17-10-11-21-20(14-17)19-12-13-31(24(33)32-18-4-2-1-3-5-18)23(22(19)30-21)15-6-8-16(9-7-15)25(27,28)29;2*1-3-12-28-22(26)25-11-10-17-18-13-15(23)6-9-19(18)24-20(17)21(25)14-4-7-16(27-2)8-5-14/h3-13,16-17,26,29H,14-15H2,1-2H3;2-12,15,24,28H,13-14H2,1H3;1-11,14,23,30H,12-13H2;3-9,13,21,24H,1,10-12H2,2H3;1,4-9,13,21,24H,10-12H2,2H3
InChIKeyIFYNLILMDXXJQN-UHFFFAOYSA-N
MW2350.05 g/mol
LogP30.30
Rot. Bonds15

About methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-enyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-enyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158687777) has the molecular formula C122H104Br3Cl2F3N10O11S3 and a molecular weight of 2350.05 g/mol. Its IUPAC name is methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-enyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-enyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID158687777
Molecular FormulaC122H104Br3Cl2F3N10O11S3
Molecular Weight2350.05 g/mol
Exact Mass2344.39
IUPAC Namemethyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-enyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.C=CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.CC(C)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccccc2)cc1.COC(=O)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccccc2)cc1.FC(F)(F)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccccc2)cc1
InChIInChI=1S/C27H25BrN2OS.C26H21BrN2O3S.C25H18BrF3N2OS.C22H21ClN2O3.C22H19ClN2O3/c1-17(2)18-8-10-19(11-9-18)26-25-22(23-16-20(28)12-13-24(23)29-25)14-15-30(26)27(32)31-21-6-4-3-5-7-21;1-31-25(30)17-9-7-16(8-10-17)24-23-20(21-15-18(27)11-12-22(21)28-23)13-14-29(24)26(33)32-19-5-3-2-4-6-19;26-17-10-11-21-20(14-17)19-12-13-31(24(33)32-18-4-2-1-3-5-18)23(22(19)30-21)15-6-8-16(9-7-15)25(27,28)29;2*1-3-12-28-22(26)25-11-10-17-18-13-15(23)6-9-19(18)24-20(17)21(25)14-4-7-16(27-2)8-5-14/h3-13,16-17,26,29H,14-15H2,1-2H3;2-12,15,24,28H,13-14H2,1H3;1-11,14,23,30H,12-13H2;3-9,13,21,24H,1,10-12H2,2H3;1,4-9,13,21,24H,10-12H2,2H3
InChIKeyIFYNLILMDXXJQN-UHFFFAOYSA-N
XLogP30.30
TPSA220.20 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002350.05
LogP ≤ 530.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-enyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Related Compounds

(2-Chlorophenyl) 6-bromo-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(2-chlorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
CID 157064782
(4-Chlorophenyl) 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(2-methoxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 157205002
(4-Chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;bis((4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate);(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 157323312
2-benzyl-6-chloro-1-pentyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-benzyl-6-bromo-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-fluoro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 157386596
2-Chloroethyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-chloroethyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 157481197
(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzoate
CID 157498512
methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate
CID 157538371
O-(4-fluorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate;methyl 4-[6-chloro-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate
CID 157596299
O-(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-chloro-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate
CID 157630271
1-O-tert-butyl 2-O-[4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] pyrrolidine-1,2-dicarboxylate;(4-chlorophenyl) 6-chloro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-[4-(2-methoxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 157707653
2-benzyl-6-chloro-1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-fluoro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 157845990
6-bromo-1-(4-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(3,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-phenyl-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 157903296

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-enyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-enyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158687777) is methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-enyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-enyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-enyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is C#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.C=CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.CC(C)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccccc2)cc1.COC(=O)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccccc2)cc1.FC(F)(F)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccccc2)cc1.
What is the InChIKey of methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-enyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is IFYNLILMDXXJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2OS.C26H21BrN2O3S.C25H18BrF3N2OS.C22H21ClN2O3.C22H19ClN2O3/c1-17(2)18-8-10-19(11-9-18)26-25-22(23-16-20(28)12-13-24(23)29-25)14-15-30(26)27(32)31-21-6-4-3-5-7-21;1-31-25(30)17-9-7-16(8-10-17)24-23-20(21-15-18(27)11-12-22(21)28-23)13-14-29(24)26(33)32-19-5-3-2-4-6-19;26-17-10-11-21-20(14-17)19-12-13-31(24(33)32-18-4-2-1-3-5-18)23(22(19)30-21)15-6-8-16(9-7-15)25(27,28)29;2*1-3-12-28-22(26)25-11-10-17-18-13-15(23)6-9-19(18)24-20(17)21(25)14-4-7-16(27-2)8-5-14/h3-13,16-17,26,29H,14-15H2,1-2H3;2-12,15,24,28H,13-14H2,1H3;1-11,14,23,30H,12-13H2;3-9,13,21,24H,1,10-12H2,2H3;1,4-9,13,21,24H,10-12H2,2H3.
What are the key properties of methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-enyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-enyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2350.05 g/mol, XLogP of 30.30, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-bromo-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;prop-2-enyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;prop-2-ynyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158687777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).