O-[(3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-2-oxopiperidin-4-yl] methylsulfanylmethanethioate

C38H48N2O3S2Si — CID 11082924

IUPACO-[(3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-2-oxopiperidin-4-yl] methylsulfanylmethanethioate
SMILESCC[C@]1(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)N(CCc2c[nH]c3ccccc23)CCC1OC(=S)SC
InChIInChI=1S/C38H48N2O3S2Si/c1-6-38(24-15-27-42-46(37(2,3)4,30-16-9-7-10-17-30)31-18-11-8-12-19-31)34(43-36(44)45-5)23-26-40(35(38)41)25-22-29-28-39-33-21-14-13-20-32(29)33/h7-14,16-21,28,34,39H,6,15,22-27H2,1-5H3/t34?,38-/m1/s1
InChIKeyIPARYMVFUZZJIZ-CTHLUNGHSA-N
MW673.03 g/mol
LogP7.73
Rot. Bonds12

About O-[(3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-2-oxopiperidin-4-yl] methylsulfanylmethanethioate

O-[(3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-2-oxopiperidin-4-yl] methylsulfanylmethanethioate (PubChem CID 11082924) has the molecular formula C38H48N2O3S2Si and a molecular weight of 673.03 g/mol. Its IUPAC name is O-[(3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-2-oxopiperidin-4-yl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-2-oxopiperidin-4-yl] methylsulfanylmethanethioate
PubChem CID11082924
Molecular FormulaC38H48N2O3S2Si
Molecular Weight673.03 g/mol
Exact Mass672.29
IUPAC NameO-[(3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-2-oxopiperidin-4-yl] methylsulfanylmethanethioate
SMILESCC[C@]1(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)N(CCc2c[nH]c3ccccc23)CCC1OC(=S)SC
InChIInChI=1S/C38H48N2O3S2Si/c1-6-38(24-15-27-42-46(37(2,3)4,30-16-9-7-10-17-30)31-18-11-8-12-19-31)34(43-36(44)45-5)23-26-40(35(38)41)25-22-29-28-39-33-21-14-13-20-32(29)33/h7-14,16-21,28,34,39H,6,15,22-27H2,1-5H3/t34?,38-/m1/s1
InChIKeyIPARYMVFUZZJIZ-CTHLUNGHSA-N
XLogP7.73
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.03
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate
CID 66552374
(4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-4-formyl-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 10995377
7-[2-(1H-indol-3-yl)ethyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 176503269
(1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-4-one
CID 100999689
4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one
CID 19837026
O-ethyl [(4aS,5R,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-5-yl]sulfanylmethanethioate
CID 11200876
cyclopropyl-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]methanone
CID 110602085
7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptan-2-ol
CID 102173958
3-(2,3,3a,4,5,6-hexahydropyrrolo[2,3-c]pyridin-1-yl)propoxy-tert-butyl-diphenylsilane
CID 175749325
4-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylcyclopent-2-en-1-one
CID 11091100
(3R,4S)-4-[benzyl(methyl)amino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one
CID 118638558
(3R,4S)-3-butyl-1-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine
CID 11645106

Frequently Asked Questions

What is the IUPAC name of O-[(3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-2-oxopiperidin-4-yl] methylsulfanylmethanethioate?
The IUPAC name of O-[(3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-2-oxopiperidin-4-yl] methylsulfanylmethanethioate (CID 11082924) is O-[(3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-2-oxopiperidin-4-yl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-2-oxopiperidin-4-yl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-2-oxopiperidin-4-yl] methylsulfanylmethanethioate is CC[C@]1(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)N(CCc2c[nH]c3ccccc23)CCC1OC(=S)SC.
What is the InChIKey of O-[(3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-2-oxopiperidin-4-yl] methylsulfanylmethanethioate?
The InChIKey is IPARYMVFUZZJIZ-CTHLUNGHSA-N. The full InChI is InChI=1S/C38H48N2O3S2Si/c1-6-38(24-15-27-42-46(37(2,3)4,30-16-9-7-10-17-30)31-18-11-8-12-19-31)34(43-36(44)45-5)23-26-40(35(38)41)25-22-29-28-39-33-21-14-13-20-32(29)33/h7-14,16-21,28,34,39H,6,15,22-27H2,1-5H3/t34?,38-/m1/s1.
What are the key properties of O-[(3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-2-oxopiperidin-4-yl] methylsulfanylmethanethioate?
O-[(3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-2-oxopiperidin-4-yl] methylsulfanylmethanethioate has a molecular weight of 673.03 g/mol, XLogP of 7.73, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-2-oxopiperidin-4-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 11082924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).