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;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride

C157H220ClN13O24S6 — CID 162086172

About 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;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride

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;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride (PubChem CID 162086172) has the molecular formula C157H220ClN13O24S6 and a molecular weight of 2901.41 g/mol. Its IUPAC name is 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;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride.

Molecular Properties

• Compound Name: 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;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride
• PubChem CID: 162086172
• Molecular Formula: C157H220ClN13O24S6
• Molecular Weight: 2901.41 g/mol
• Exact Mass: 2898.44
• IUPAC Name: 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;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride
• SMILES: 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
• InChI: InChI=1S/C34H47N3O6S.C29H38N2O4S.C24H31N3O2S.C18H27NO3S.C18H27NO2S.C16H19NO4.C13H19NOS.C5H11NO2.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;1-5(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;1-3H3,(H2,6,7);1H/t22-,28+,44?;19-,25+,36?;16-,22+,30?;13-,16+,23?;13-,16+;;10-,13+,16?;;/m11111.1../s1
• InChIKey: YESBLXJFVWBAMJ-OESAPLTFSA-N
• XLogP: 36.64
• TPSA: 444.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2901.41
LogP ≤ 5	36.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride?

The IUPAC name of 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;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride (CID 162086172) is 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;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride.

What is the SMILES notation for 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;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride?

The canonical SMILES for 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;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride is 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 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;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride?

The InChIKey is YESBLXJFVWBAMJ-OESAPLTFSA-N. The full InChI is InChI=1S/C34H47N3O6S.C29H38N2O4S.C24H31N3O2S.C18H27NO3S.C18H27NO2S.C16H19NO4.C13H19NOS.C5H11NO2.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;1-5(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;1-3H3,(H2,6,7);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 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;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride?

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;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride has a molecular weight of 2901.41 g/mol, XLogP of 36.64, 23 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 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;(2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine;hydrochloride is sourced from PubChem (CID 162086172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).