but-2-ynyl 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-methyl-1,3-thiazole;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[4-[4-(6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]piperidin-1-yl]sulfonylethyl-trimethylsilane;(4-fluorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C179H201Cl7FN21O21S5Si4 — CID 158119914

IUPACbut-2-ynyl 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-methyl-1,3-thiazole;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[4-[4-(6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]piperidin-1-yl]sulfonylethyl-trimethylsilane;(4-fluorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC2CCN(S(=O)(=O)CC[Si](C)(C)C)CC2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2c2nc(C)cs2)cc1.C[Si](C)(C)CCS(=O)(=O)N1CCC(Oc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)CC1.C[Si](C)(C)CCS(=O)(=O)N1CCC(Oc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)cc2)CC1.C[Si](C)(C)CCS(=O)(=O)N1CCC(Oc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3c3ncccn3)cc2)CC1.Clc1ccc2[nH]c3c(c2c1)CCN(c1ncccn1)C3c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C34H39Cl2N3O5SSi.C34H39ClFN3O5SSi.C32H40ClN3O5SSi.C31H38ClN5O3SSi.C26H25ClN4O2.C22H20ClN3OS/c1-46(2,3)21-20-45(41,42)38-17-14-28(15-18-38)43-26-9-4-23(5-10-26)33-32-29(30-22-25(36)8-13-31(30)37-32)16-19-39(33)34(40)44-27-11-6-24(35)7-12-27;1-46(2,3)21-20-45(41,42)38-17-14-28(15-18-38)43-26-9-4-23(5-10-26)33-32-29(30-22-24(35)6-13-31(30)37-32)16-19-39(33)34(40)44-27-11-7-25(36)8-12-27;1-5-6-19-40-32(37)36-18-15-27-28-22-24(33)9-12-29(28)34-30(27)31(36)23-7-10-25(11-8-23)41-26-13-16-35(17-14-26)42(38,39)20-21-43(2,3)4;1-42(2,3)20-19-41(38,39)36-16-11-25(12-17-36)40-24-8-5-22(6-9-24)30-29-26(27-21-23(32)7-10-28(27)35-29)13-18-37(30)31-33-14-4-15-34-31;27-18-4-7-23-22(16-18)21-8-13-31(26-28-11-1-12-29-26)25(24(21)30-23)17-2-5-19(6-3-17)33-20-9-14-32-15-10-20;1-13-12-28-22(24-13)26-10-9-17-18-11-15(23)5-8-19(18)25-20(17)21(26)14-3-6-16(27-2)7-4-14/h2*4-13,22,28,33,37H,14-21H2,1-3H3;7-12,22,26,31,34H,13-21H2,1-4H3;4-10,14-15,21,25,30,35H,11-13,16-20H2,1-3H3;1-7,11-12,16,20,25,30H,8-10,13-15H2;3-8,11-12,21,25H,9-10H2,1-2H3
InChIKeyFRMDEYOTAGIPIF-UHFFFAOYSA-N
MW3522.55 g/mol
LogP39.53
Rot. Bonds39

About but-2-ynyl 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-methyl-1,3-thiazole;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[4-[4-(6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]piperidin-1-yl]sulfonylethyl-trimethylsilane;(4-fluorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

but-2-ynyl 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-methyl-1,3-thiazole;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[4-[4-(6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]piperidin-1-yl]sulfonylethyl-trimethylsilane;(4-fluorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158119914) has the molecular formula C179H201Cl7FN21O21S5Si4 and a molecular weight of 3522.55 g/mol. Its IUPAC name is but-2-ynyl 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-methyl-1,3-thiazole;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[4-[4-(6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]piperidin-1-yl]sulfonylethyl-trimethylsilane;(4-fluorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-methyl-1,3-thiazole;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[4-[4-(6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]piperidin-1-yl]sulfonylethyl-trimethylsilane;(4-fluorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID158119914
Molecular FormulaC179H201Cl7FN21O21S5Si4
Molecular Weight3522.55 g/mol
Exact Mass3516.08
IUPAC Namebut-2-ynyl 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-methyl-1,3-thiazole;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[4-[4-(6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]piperidin-1-yl]sulfonylethyl-trimethylsilane;(4-fluorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC2CCN(S(=O)(=O)CC[Si](C)(C)C)CC2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2c2nc(C)cs2)cc1.C[Si](C)(C)CCS(=O)(=O)N1CCC(Oc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)CC1.C[Si](C)(C)CCS(=O)(=O)N1CCC(Oc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)cc2)CC1.C[Si](C)(C)CCS(=O)(=O)N1CCC(Oc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3c3ncccn3)cc2)CC1.Clc1ccc2[nH]c3c(c2c1)CCN(c1ncccn1)C3c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C34H39Cl2N3O5SSi.C34H39ClFN3O5SSi.C32H40ClN3O5SSi.C31H38ClN5O3SSi.C26H25ClN4O2.C22H20ClN3OS/c1-46(2,3)21-20-45(41,42)38-17-14-28(15-18-38)43-26-9-4-23(5-10-26)33-32-29(30-22-25(36)8-13-31(30)37-32)16-19-39(33)34(40)44-27-11-6-24(35)7-12-27;1-46(2,3)21-20-45(41,42)38-17-14-28(15-18-38)43-26-9-4-23(5-10-26)33-32-29(30-22-24(35)6-13-31(30)37-32)16-19-39(33)34(40)44-27-11-7-25(36)8-12-27;1-5-6-19-40-32(37)36-18-15-27-28-22-24(33)9-12-29(28)34-30(27)31(36)23-7-10-25(11-8-23)41-26-13-16-35(17-14-26)42(38,39)20-21-43(2,3)4;1-42(2,3)20-19-41(38,39)36-16-11-25(12-17-36)40-24-8-5-22(6-9-24)30-29-26(27-21-23(32)7-10-28(27)35-29)13-18-37(30)31-33-14-4-15-34-31;27-18-4-7-23-22(16-18)21-8-13-31(26-28-11-1-12-29-26)25(24(21)30-23)17-2-5-19(6-3-17)33-20-9-14-32-15-10-20;1-13-12-28-22(24-13)26-10-9-17-18-11-15(23)5-8-19(18)25-20(17)21(26)14-3-6-16(27-2)7-4-14/h2*4-13,22,28,33,37H,14-21H2,1-3H3;7-12,22,26,31,34H,13-21H2,1-4H3;4-10,14-15,21,25,30,35H,11-13,16-20H2,1-3H3;1-7,11-12,16,20,25,30H,8-10,13-15H2;3-8,11-12,21,25H,9-10H2,1-2H3
InChIKeyFRMDEYOTAGIPIF-UHFFFAOYSA-N
XLogP39.53
TPSA471.66 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds39
Heavy Atoms238
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003522.55
LogP ≤ 539.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze but-2-ynyl 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-methyl-1,3-thiazole;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[4-[4-(6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]piperidin-1-yl]sulfonylethyl-trimethylsilane;(4-fluorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-methyl-1,3-thiazole;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[4-[4-(6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]piperidin-1-yl]sulfonylethyl-trimethylsilane;(4-fluorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of but-2-ynyl 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-methyl-1,3-thiazole;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[4-[4-(6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]piperidin-1-yl]sulfonylethyl-trimethylsilane;(4-fluorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158119914) is but-2-ynyl 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-methyl-1,3-thiazole;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[4-[4-(6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]piperidin-1-yl]sulfonylethyl-trimethylsilane;(4-fluorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for but-2-ynyl 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-methyl-1,3-thiazole;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[4-[4-(6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]piperidin-1-yl]sulfonylethyl-trimethylsilane;(4-fluorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for but-2-ynyl 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-methyl-1,3-thiazole;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[4-[4-(6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]piperidin-1-yl]sulfonylethyl-trimethylsilane;(4-fluorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC2CCN(S(=O)(=O)CC[Si](C)(C)C)CC2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2c2nc(C)cs2)cc1.C[Si](C)(C)CCS(=O)(=O)N1CCC(Oc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)CC1.C[Si](C)(C)CCS(=O)(=O)N1CCC(Oc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)cc2)CC1.C[Si](C)(C)CCS(=O)(=O)N1CCC(Oc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3c3ncccn3)cc2)CC1.Clc1ccc2[nH]c3c(c2c1)CCN(c1ncccn1)C3c1ccc(OC2CCOCC2)cc1.
What is the InChIKey of but-2-ynyl 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-methyl-1,3-thiazole;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[4-[4-(6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]piperidin-1-yl]sulfonylethyl-trimethylsilane;(4-fluorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is FRMDEYOTAGIPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl2N3O5SSi.C34H39ClFN3O5SSi.C32H40ClN3O5SSi.C31H38ClN5O3SSi.C26H25ClN4O2.C22H20ClN3OS/c1-46(2,3)21-20-45(41,42)38-17-14-28(15-18-38)43-26-9-4-23(5-10-26)33-32-29(30-22-25(36)8-13-31(30)37-32)16-19-39(33)34(40)44-27-11-6-24(35)7-12-27;1-46(2,3)21-20-45(41,42)38-17-14-28(15-18-38)43-26-9-4-23(5-10-26)33-32-29(30-22-24(35)6-13-31(30)37-32)16-19-39(33)34(40)44-27-11-7-25(36)8-12-27;1-5-6-19-40-32(37)36-18-15-27-28-22-24(33)9-12-29(28)34-30(27)31(36)23-7-10-25(11-8-23)41-26-13-16-35(17-14-26)42(38,39)20-21-43(2,3)4;1-42(2,3)20-19-41(38,39)36-16-11-25(12-17-36)40-24-8-5-22(6-9-24)30-29-26(27-21-23(32)7-10-28(27)35-29)13-18-37(30)31-33-14-4-15-34-31;27-18-4-7-23-22(16-18)21-8-13-31(26-28-11-1-12-29-26)25(24(21)30-23)17-2-5-19(6-3-17)33-20-9-14-32-15-10-20;1-13-12-28-22(24-13)26-10-9-17-18-11-15(23)5-8-19(18)25-20(17)21(26)14-3-6-16(27-2)7-4-14/h2*4-13,22,28,33,37H,14-21H2,1-3H3;7-12,22,26,31,34H,13-21H2,1-4H3;4-10,14-15,21,25,30,35H,11-13,16-20H2,1-3H3;1-7,11-12,16,20,25,30H,8-10,13-15H2;3-8,11-12,21,25H,9-10H2,1-2H3.
What are the key properties of but-2-ynyl 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-methyl-1,3-thiazole;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[4-[4-(6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]piperidin-1-yl]sulfonylethyl-trimethylsilane;(4-fluorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
but-2-ynyl 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-methyl-1,3-thiazole;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[4-[4-(6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]piperidin-1-yl]sulfonylethyl-trimethylsilane;(4-fluorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 3522.55 g/mol, XLogP of 39.53, 39 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-methyl-1,3-thiazole;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[4-[4-(6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenoxy]piperidin-1-yl]sulfonylethyl-trimethylsilane;(4-fluorophenyl) 6-chloro-1-[4-[1-(2-trimethylsilylethylsulfonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158119914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).