tert-butyl (3S)-5-methoxy-3-methyl-2-oxo-3-(3-thiophen-2-ylprop-2-ynyl)indole-1-carboxylate

C22H23NO4S — CID 162678745

IUPACtert-butyl (3S)-5-methoxy-3-methyl-2-oxo-3-(3-thiophen-2-ylprop-2-ynyl)indole-1-carboxylate
SMILESCOc1ccc2c(c1)[C@](C)(CC#Cc1cccs1)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H23NO4S/c1-21(2,3)27-20(25)23-18-11-10-15(26-5)14-17(18)22(4,19(23)24)12-6-8-16-9-7-13-28-16/h7,9-11,13-14H,12H2,1-5H3/t22-/m0/s1
InChIKeyQQGGCLWGBKKZHI-QFIPXVFZSA-N
MW397.50 g/mol
LogP4.74
Rot. Bonds2

About tert-butyl (3S)-5-methoxy-3-methyl-2-oxo-3-(3-thiophen-2-ylprop-2-ynyl)indole-1-carboxylate

tert-butyl (3S)-5-methoxy-3-methyl-2-oxo-3-(3-thiophen-2-ylprop-2-ynyl)indole-1-carboxylate (PubChem CID 162678745) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is tert-butyl (3S)-5-methoxy-3-methyl-2-oxo-3-(3-thiophen-2-ylprop-2-ynyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-5-methoxy-3-methyl-2-oxo-3-(3-thiophen-2-ylprop-2-ynyl)indole-1-carboxylate
PubChem CID162678745
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Nametert-butyl (3S)-5-methoxy-3-methyl-2-oxo-3-(3-thiophen-2-ylprop-2-ynyl)indole-1-carboxylate
SMILESCOc1ccc2c(c1)[C@](C)(CC#Cc1cccs1)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H23NO4S/c1-21(2,3)27-20(25)23-18-11-10-15(26-5)14-17(18)22(4,19(23)24)12-6-8-16-9-7-13-28-16/h7,9-11,13-14H,12H2,1-5H3/t22-/m0/s1
InChIKeyQQGGCLWGBKKZHI-QFIPXVFZSA-N
XLogP4.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
CID 102488067
tert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate
CID 166807817
tert-butyl (3S,4S,5S)-5-diphenylphosphoryl-5'-methoxy-2'-oxo-3-(2-oxoethyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate
CID 102221360
benzyl (3S)-3-methyl-2-oxo-3-(3-phenylprop-2-ynyl)indole-1-carboxylate
CID 162678731
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid
CID 101156080
tert-butyl 3-naphthalen-2-yl-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 101471851
tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate
CID 102129830
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
CID 132530946
tert-butyl 5'-methoxy-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-1-carboxylate
CID 15488102
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236027
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164679025
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-5-methoxy-3-methyl-2-oxo-3-(3-thiophen-2-ylprop-2-ynyl)indole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-5-methoxy-3-methyl-2-oxo-3-(3-thiophen-2-ylprop-2-ynyl)indole-1-carboxylate (CID 162678745) is tert-butyl (3S)-5-methoxy-3-methyl-2-oxo-3-(3-thiophen-2-ylprop-2-ynyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-5-methoxy-3-methyl-2-oxo-3-(3-thiophen-2-ylprop-2-ynyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-5-methoxy-3-methyl-2-oxo-3-(3-thiophen-2-ylprop-2-ynyl)indole-1-carboxylate is COc1ccc2c(c1)[C@](C)(CC#Cc1cccs1)C(=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-5-methoxy-3-methyl-2-oxo-3-(3-thiophen-2-ylprop-2-ynyl)indole-1-carboxylate?
The InChIKey is QQGGCLWGBKKZHI-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-21(2,3)27-20(25)23-18-11-10-15(26-5)14-17(18)22(4,19(23)24)12-6-8-16-9-7-13-28-16/h7,9-11,13-14H,12H2,1-5H3/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-5-methoxy-3-methyl-2-oxo-3-(3-thiophen-2-ylprop-2-ynyl)indole-1-carboxylate?
tert-butyl (3S)-5-methoxy-3-methyl-2-oxo-3-(3-thiophen-2-ylprop-2-ynyl)indole-1-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-5-methoxy-3-methyl-2-oxo-3-(3-thiophen-2-ylprop-2-ynyl)indole-1-carboxylate is sourced from PubChem (CID 162678745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).