2-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2-methylpropan-2-yl]-4-methyl-1,3-oxazole

C28H33ClN2OS — CID 153381635

IUPAC2-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2-methylpropan-2-yl]-4-methyl-1,3-oxazole
SMILESCc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)c1nc(C)co1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C28H33ClN2OS/c1-18-8-13-23-22(14-18)25(33-27(3,4)5)24(15-28(6,7)26-30-19(2)17-32-26)31(23)16-20-9-11-21(29)12-10-20/h8-14,17H,15-16H2,1-7H3
InChIKeyHWPFFCFHXZXWBB-UHFFFAOYSA-N
MW481.11 g/mol
LogP8.36
Rot. Bonds6

About 2-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2-methylpropan-2-yl]-4-methyl-1,3-oxazole

2-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2-methylpropan-2-yl]-4-methyl-1,3-oxazole (PubChem CID 153381635) has the molecular formula C28H33ClN2OS and a molecular weight of 481.11 g/mol. Its IUPAC name is 2-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2-methylpropan-2-yl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2-methylpropan-2-yl]-4-methyl-1,3-oxazole
PubChem CID153381635
Molecular FormulaC28H33ClN2OS
Molecular Weight481.11 g/mol
Exact Mass480.20
IUPAC Name2-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2-methylpropan-2-yl]-4-methyl-1,3-oxazole
SMILESCc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)c1nc(C)co1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C28H33ClN2OS/c1-18-8-13-23-22(14-18)25(33-27(3,4)5)24(15-28(6,7)26-30-19(2)17-32-26)31(23)16-20-9-11-21(29)12-10-20/h8-14,17H,15-16H2,1-7H3
InChIKeyHWPFFCFHXZXWBB-UHFFFAOYSA-N
XLogP8.36
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.11
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2-methylpropan-2-yl]-4-methyl-1,3-oxazole?
The IUPAC name of 2-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2-methylpropan-2-yl]-4-methyl-1,3-oxazole (CID 153381635) is 2-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2-methylpropan-2-yl]-4-methyl-1,3-oxazole.
What is the SMILES notation for 2-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2-methylpropan-2-yl]-4-methyl-1,3-oxazole?
The canonical SMILES for 2-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2-methylpropan-2-yl]-4-methyl-1,3-oxazole is Cc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)c1nc(C)co1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2-methylpropan-2-yl]-4-methyl-1,3-oxazole?
The InChIKey is HWPFFCFHXZXWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2OS/c1-18-8-13-23-22(14-18)25(33-27(3,4)5)24(15-28(6,7)26-30-19(2)17-32-26)31(23)16-20-9-11-21(29)12-10-20/h8-14,17H,15-16H2,1-7H3.
What are the key properties of 2-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2-methylpropan-2-yl]-4-methyl-1,3-oxazole?
2-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2-methylpropan-2-yl]-4-methyl-1,3-oxazole has a molecular weight of 481.11 g/mol, XLogP of 8.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2-methylpropan-2-yl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 153381635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).