[acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;methane;(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine;hydrochloride

C117H161ClIN7O17S4 — CID 160644045

IUPAC[acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;methane;(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine;hydrochloride
SMILESC.C.CC(=O)OI(OC(C)=O)c1ccccc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C=O.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CC[C@@H](C)CC1c1ccc(S(C)=O)cc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CC[C@@H](C)CC1c1ccc(SC)cc1.CSc1ccc(C2C[C@H](C)CCN2)cc1.CSc1ccc(C2C[C@H](C)CCN2C(=O)OC(C)(C)C)cc1.Cl
InChIInChI=1S/C29H38N2O4S.C29H38N2O3S.C18H27NO2S.C16H19NO4.C13H19NS.C10H11IO4.2CH4.ClH/c1-19-12-14-30(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;1-19-12-14-30(25(16-19)21-8-10-22(35-7)11-9-21)18-24-23-13-15-31(28(32)34-29(3,4)5)27(23)20(2)17-26(24)33-6;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(15-2)6-4-11;1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;;;/h8-11,13,15,17,19,25H,12,14,16,18H2,1-7H3;8-11,13,15,17,19,25H,12,14,16,18H2,1-7H3;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;2*1H4;1H/t19-,25?,36?;19-,25?;13-,16?;;10-,13?;;;;/m111.1..../s1
InChIKeyNNHMIAQGGBAKDE-LMMYWQRFSA-N
MW2228.23 g/mol
LogP30.04
Rot. Bonds19

About [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;methane;(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine;hydrochloride

[acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;methane;(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine;hydrochloride (PubChem CID 160644045) has the molecular formula C117H161ClIN7O17S4 and a molecular weight of 2228.23 g/mol. Its IUPAC name is [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;methane;(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine;hydrochloride.

Molecular Properties

Compound Name[acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;methane;(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine;hydrochloride
PubChem CID160644045
Molecular FormulaC117H161ClIN7O17S4
Molecular Weight2228.23 g/mol
Exact Mass2225.96
IUPAC Name[acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;methane;(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine;hydrochloride
SMILESC.C.CC(=O)OI(OC(C)=O)c1ccccc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C=O.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CC[C@@H](C)CC1c1ccc(S(C)=O)cc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CC[C@@H](C)CC1c1ccc(SC)cc1.CSc1ccc(C2C[C@H](C)CCN2)cc1.CSc1ccc(C2C[C@H](C)CCN2C(=O)OC(C)(C)C)cc1.Cl
InChIInChI=1S/C29H38N2O4S.C29H38N2O3S.C18H27NO2S.C16H19NO4.C13H19NS.C10H11IO4.2CH4.ClH/c1-19-12-14-30(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;1-19-12-14-30(25(16-19)21-8-10-22(35-7)11-9-21)18-24-23-13-15-31(28(32)34-29(3,4)5)27(23)20(2)17-26(24)33-6;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(15-2)6-4-11;1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;;;/h8-11,13,15,17,19,25H,12,14,16,18H2,1-7H3;8-11,13,15,17,19,25H,12,14,16,18H2,1-7H3;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;2*1H4;1H/t19-,25?,36?;19-,25?;13-,16?;;10-,13?;;;;/m111.1..../s1
InChIKeyNNHMIAQGGBAKDE-LMMYWQRFSA-N
XLogP30.04
TPSA256.17 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002228.23
LogP ≤ 530.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

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 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;methane;(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;methane;(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine;hydrochloride?
The IUPAC name of [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;methane;(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine;hydrochloride (CID 160644045) is [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;methane;(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine;hydrochloride.
What is the SMILES notation for [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;methane;(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine;hydrochloride?
The canonical SMILES for [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;methane;(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine;hydrochloride is C.C.CC(=O)OI(OC(C)=O)c1ccccc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C=O.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CC[C@@H](C)CC1c1ccc(S(C)=O)cc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CC[C@@H](C)CC1c1ccc(SC)cc1.CSc1ccc(C2C[C@H](C)CCN2)cc1.CSc1ccc(C2C[C@H](C)CCN2C(=O)OC(C)(C)C)cc1.Cl.
What is the InChIKey of [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;methane;(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine;hydrochloride?
The InChIKey is NNHMIAQGGBAKDE-LMMYWQRFSA-N. The full InChI is InChI=1S/C29H38N2O4S.C29H38N2O3S.C18H27NO2S.C16H19NO4.C13H19NS.C10H11IO4.2CH4.ClH/c1-19-12-14-30(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;1-19-12-14-30(25(16-19)21-8-10-22(35-7)11-9-21)18-24-23-13-15-31(28(32)34-29(3,4)5)27(23)20(2)17-26(24)33-6;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(15-2)6-4-11;1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;;;/h8-11,13,15,17,19,25H,12,14,16,18H2,1-7H3;8-11,13,15,17,19,25H,12,14,16,18H2,1-7H3;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;2*1H4;1H/t19-,25?,36?;19-,25?;13-,16?;;10-,13?;;;;/m111.1..../s1.
What are the key properties of [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;methane;(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine;hydrochloride?
[acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;methane;(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine;hydrochloride has a molecular weight of 2228.23 g/mol, XLogP of 30.04, 19 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(phenyl)-λ3-iodanyl] acetate;tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl (4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine-1-carboxylate;methane;(4R)-4-methyl-2-(4-methylsulfanylphenyl)piperidine;hydrochloride is sourced from PubChem (CID 160644045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).