[acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl carbamate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride

C168H235ClIN13O28S6 — CID 165068714

IUPAC[acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl carbamate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride
SMILESC.CC(=O)OI(OC(C)=O)c1ccccc1.CC(C)(C)OC(N)=O.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C=O.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CC[C@@H](C)C[C@H]1c1ccc(S(C)(=O)=NC(=O)OC(C)(C)C)cc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CC[C@@H](C)C[C@H]1c1ccc(S(C)=O)cc1.CSc1ccc([C@@H]2C[C@H](C)CCN2C(=O)OC(C)(C)C)cc1.C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](c2ccc(S(C)=O)cc2)C1.C[C@@H]1CCN[C@H](c2ccc(S(C)=O)cc2)C1.Cl.[H]N=S(C)(=O)c1ccc([C@@H]2C[C@H](C)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)cc1
InChIInChI=1S/C34H47N3O6S.C29H38N2O4S.C24H31N3O2S.C18H27NO3S.C18H27NO2S.C16H19NO4.C13H19NOS.C10H11IO4.C5H11NO2.CH4.ClH/c1-22-15-17-36(28(19-22)24-11-13-25(14-12-24)44(10,40)35-31(38)42-33(3,4)5)21-27-26-16-18-37(32(39)43-34(6,7)8)30(26)23(2)20-29(27)41-9;1-19-12-14-30(25(16-19)21-8-10-22(11-9-21)36(7)33)18-24-23-13-15-31(28(32)35-29(3,4)5)27(23)20(2)17-26(24)34-6;1-16-10-12-27(22(13-16)18-5-7-19(8-6-18)30(4,25)28)15-21-20-9-11-26-24(20)17(2)14-23(21)29-3;1-13-10-11-19(17(20)22-18(2,3)4)16(12-13)14-6-8-15(9-7-14)23(5)21;1-13-10-11-19(17(20)21-18(2,3)4)16(12-13)14-6-8-15(22-5)9-7-14;1-10-8-13(20-5)12(9-18)11-6-7-17(14(10)11)15(19)21-16(2,3)4;1-10-7-8-14-13(9-10)11-3-5-12(6-4-11)16(2)15;1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;1-5(2,3)8-4(6)7;;/h11-14,16,18,20,22,28H,15,17,19,21H2,1-10H3;8-11,13,15,17,19,25H,12,14,16,18H2,1-7H3;5-9,11,14,16,22,25-26H,10,12-13,15H2,1-4H3;6-9,13,16H,10-12H2,1-5H3;6-9,13,16H,10-12H2,1-5H3;6-9H,1-5H3;3-6,10,13-14H,7-9H2,1-2H3;3-7H,1-2H3;1-3H3,(H2,6,7);1H4;1H/t22-,28+,44?;19-,25+,36?;16-,22+,30?;13-,16+,23?;13-,16+;;10-,13+,16?;;;;/m11111.1..../s1
InChIKeyMDCCETDAMZIDBN-APFOGYDDSA-N
MW3239.55 g/mol
LogP39.60
Rot. Bonds26

About [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl carbamate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride

[acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl carbamate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride (PubChem CID 165068714) has the molecular formula C168H235ClIN13O28S6 and a molecular weight of 3239.55 g/mol. Its IUPAC name is [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl carbamate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride.

Molecular Properties

Compound Name[acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl carbamate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride
PubChem CID165068714
Molecular FormulaC168H235ClIN13O28S6
Molecular Weight3239.55 g/mol
Exact Mass3236.44
IUPAC Name[acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl carbamate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride
SMILESC.CC(=O)OI(OC(C)=O)c1ccccc1.CC(C)(C)OC(N)=O.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C=O.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CC[C@@H](C)C[C@H]1c1ccc(S(C)(=O)=NC(=O)OC(C)(C)C)cc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CC[C@@H](C)C[C@H]1c1ccc(S(C)=O)cc1.CSc1ccc([C@@H]2C[C@H](C)CCN2C(=O)OC(C)(C)C)cc1.C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](c2ccc(S(C)=O)cc2)C1.C[C@@H]1CCN[C@H](c2ccc(S(C)=O)cc2)C1.Cl.[H]N=S(C)(=O)c1ccc([C@@H]2C[C@H](C)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)cc1
InChIInChI=1S/C34H47N3O6S.C29H38N2O4S.C24H31N3O2S.C18H27NO3S.C18H27NO2S.C16H19NO4.C13H19NOS.C10H11IO4.C5H11NO2.CH4.ClH/c1-22-15-17-36(28(19-22)24-11-13-25(14-12-24)44(10,40)35-31(38)42-33(3,4)5)21-27-26-16-18-37(32(39)43-34(6,7)8)30(26)23(2)20-29(27)41-9;1-19-12-14-30(25(16-19)21-8-10-22(11-9-21)36(7)33)18-24-23-13-15-31(28(32)35-29(3,4)5)27(23)20(2)17-26(24)34-6;1-16-10-12-27(22(13-16)18-5-7-19(8-6-18)30(4,25)28)15-21-20-9-11-26-24(20)17(2)14-23(21)29-3;1-13-10-11-19(17(20)22-18(2,3)4)16(12-13)14-6-8-15(9-7-14)23(5)21;1-13-10-11-19(17(20)21-18(2,3)4)16(12-13)14-6-8-15(22-5)9-7-14;1-10-8-13(20-5)12(9-18)11-6-7-17(14(10)11)15(19)21-16(2,3)4;1-10-7-8-14-13(9-10)11-3-5-12(6-4-11)16(2)15;1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;1-5(2,3)8-4(6)7;;/h11-14,16,18,20,22,28H,15,17,19,21H2,1-10H3;8-11,13,15,17,19,25H,12,14,16,18H2,1-7H3;5-9,11,14,16,22,25-26H,10,12-13,15H2,1-4H3;6-9,13,16H,10-12H2,1-5H3;6-9,13,16H,10-12H2,1-5H3;6-9H,1-5H3;3-6,10,13-14H,7-9H2,1-2H3;3-7H,1-2H3;1-3H3,(H2,6,7);1H4;1H/t22-,28+,44?;19-,25+,36?;16-,22+,30?;13-,16+,23?;13-,16+;;10-,13+,16?;;;;/m11111.1..../s1
InChIKeyMDCCETDAMZIDBN-APFOGYDDSA-N
XLogP39.60
TPSA497.08 Ų
H-Bond Donors4
H-Bond Acceptors37
Rotatable Bonds26
Heavy Atoms217
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003239.55
LogP ≤ 539.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl carbamate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl carbamate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride?
The IUPAC name of [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl carbamate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride (CID 165068714) is [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl carbamate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride.
What is the SMILES notation for [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl carbamate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride?
The canonical SMILES for [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl carbamate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride is C.CC(=O)OI(OC(C)=O)c1ccccc1.CC(C)(C)OC(N)=O.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C=O.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CC[C@@H](C)C[C@H]1c1ccc(S(C)(=O)=NC(=O)OC(C)(C)C)cc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CC[C@@H](C)C[C@H]1c1ccc(S(C)=O)cc1.CSc1ccc([C@@H]2C[C@H](C)CCN2C(=O)OC(C)(C)C)cc1.C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](c2ccc(S(C)=O)cc2)C1.C[C@@H]1CCN[C@H](c2ccc(S(C)=O)cc2)C1.Cl.[H]N=S(C)(=O)c1ccc([C@@H]2C[C@H](C)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)cc1.
What is the InChIKey of [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl carbamate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride?
The InChIKey is MDCCETDAMZIDBN-APFOGYDDSA-N. The full InChI is InChI=1S/C34H47N3O6S.C29H38N2O4S.C24H31N3O2S.C18H27NO3S.C18H27NO2S.C16H19NO4.C13H19NOS.C10H11IO4.C5H11NO2.CH4.ClH/c1-22-15-17-36(28(19-22)24-11-13-25(14-12-24)44(10,40)35-31(38)42-33(3,4)5)21-27-26-16-18-37(32(39)43-34(6,7)8)30(26)23(2)20-29(27)41-9;1-19-12-14-30(25(16-19)21-8-10-22(11-9-21)36(7)33)18-24-23-13-15-31(28(32)35-29(3,4)5)27(23)20(2)17-26(24)34-6;1-16-10-12-27(22(13-16)18-5-7-19(8-6-18)30(4,25)28)15-21-20-9-11-26-24(20)17(2)14-23(21)29-3;1-13-10-11-19(17(20)22-18(2,3)4)16(12-13)14-6-8-15(9-7-14)23(5)21;1-13-10-11-19(17(20)21-18(2,3)4)16(12-13)14-6-8-15(22-5)9-7-14;1-10-8-13(20-5)12(9-18)11-6-7-17(14(10)11)15(19)21-16(2,3)4;1-10-7-8-14-13(9-10)11-3-5-12(6-4-11)16(2)15;1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;1-5(2,3)8-4(6)7;;/h11-14,16,18,20,22,28H,15,17,19,21H2,1-10H3;8-11,13,15,17,19,25H,12,14,16,18H2,1-7H3;5-9,11,14,16,22,25-26H,10,12-13,15H2,1-4H3;6-9,13,16H,10-12H2,1-5H3;6-9,13,16H,10-12H2,1-5H3;6-9H,1-5H3;3-6,10,13-14H,7-9H2,1-2H3;3-7H,1-2H3;1-3H3,(H2,6,7);1H4;1H/t22-,28+,44?;19-,25+,36?;16-,22+,30?;13-,16+,23?;13-,16+;;10-,13+,16?;;;;/m11111.1..../s1.
What are the key properties of [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl carbamate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride?
[acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl carbamate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride has a molecular weight of 3239.55 g/mol, XLogP of 39.60, 26 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl carbamate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride is sourced from PubChem (CID 165068714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).