Basic information
- CAS
148693-71-4- Standard SMILES
CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(O)cc12- InChIKey
YVLUPFOULPNCAF-UHFFFAOYSA-N- Molecular formula
- C24H28ClNO3S
- Average molar mass
- 446 g/mol
- Monoisotopic mass
- 445.1478426
Names & identifiers
- Preferred name
- 3-(3-(tert-Butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid
- IUPAC
- 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-hydroxyindol-2-yl]-2,2-dimethylpropanoic acid
- English name
- 1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)Methyl]-3-[(1,1-diMethylethyl)thio]-5-hydroxy-α,α-diMethyl-
- Molecular formula
- C24H28ClNO3S
- Molecular weight
- 446
Names & synonyms
148693-71-43-(3-(tert-Butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-hydroxyindol-2-yl]-2,2-dimethylpropanoic acid3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-hydroxy-1H-indol-2-yl]-2,2-dimethylpropanoic acidYVLUPFOULPNCAF-UHFFFAOYSA-N3-{3-(tert-Butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-hydroxy-1H-indol-2-yl}-2,2-dimethylpropanoic acidSCHEMBL9044519DTXSID30602314DB-3388573-[1-(4-Chlorobenzyl)-3-(t-butylthio)-5-hydroxyindol-2-yl]-2,2-dimethylpropanoic acid1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-5-hydroxy-alpha,alpha-dimethyl-3-(3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-HYDROXY-1H-INDOL-2-YL)-2,2-DIMETHYLPROPANOICACID
Show more names
1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)Methyl]-3-[(1,1-diMethylethyl)thio]-5-hydroxy-α,α-diMethyl-
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 87.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 600
Physicochemical properties
- Boiling point
- 635.4 · 635.4±55.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 4.7 · 4.70±0.10(Predicted)
Chemistry & industry
Suppliers2 total
南京精瑞久安生物技术有限公司025-58196018 800028039 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
Related reactions
5 records
Compound notes
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