N-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-phenylsulfanyl-1H-indol-5-yl]acetamide

C27H28N2O2S — CID 139794676

IUPACN-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-phenylsulfanyl-1H-indol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2[nH]c(-c3cc(C)c(O)c(C(C)(C)C)c3)c(Sc3ccccc3)c2c1
InChIInChI=1S/C27H28N2O2S/c1-16-13-18(14-22(25(16)31)27(3,4)5)24-26(32-20-9-7-6-8-10-20)21-15-19(28-17(2)30)11-12-23(21)29-24/h6-15,29,31H,1-5H3,(H,28,30)
InChIKeyKBZGGFHFSLAZHP-UHFFFAOYSA-N
MW444.60 g/mol
LogP7.26
Rot. Bonds4

About N-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-phenylsulfanyl-1H-indol-5-yl]acetamide

N-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-phenylsulfanyl-1H-indol-5-yl]acetamide (PubChem CID 139794676) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-phenylsulfanyl-1H-indol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-phenylsulfanyl-1H-indol-5-yl]acetamide
PubChem CID139794676
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC NameN-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-phenylsulfanyl-1H-indol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2[nH]c(-c3cc(C)c(O)c(C(C)(C)C)c3)c(Sc3ccccc3)c2c1
InChIInChI=1S/C27H28N2O2S/c1-16-13-18(14-22(25(16)31)27(3,4)5)24-26(32-20-9-7-6-8-10-20)21-15-19(28-17(2)30)11-12-23(21)29-24/h6-15,29,31H,1-5H3,(H,28,30)
InChIKeyKBZGGFHFSLAZHP-UHFFFAOYSA-N
XLogP7.26
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]acetamide
CID 139794656
4-[[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 139794668
N-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1H-indol-5-yl]acetamide
CID 139794666
N-[2-hydroxy-5-[5-(methanesulfonamido)-3-methyl-1H-indol-2-yl]-3-methylphenyl]-N-methylacetamide
CID 139810320
N-(3-formyl-2-methyl-1H-indol-5-yl)acetamide
CID 118108334
4-tert-butyl-N-(9H-carbazol-3-yl)benzamide
CID 43917219
6-methyl-2-phenyl-3-phenylsulfanyl-1H-indole
CID 138969708
N-phenyl-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 67754049
1-(9H-carbazol-3-yl)-3-(4-methylphenyl)urea
CID 144925819
2,4-ditert-butyl-6-phenylsulfanylphenol
CID 12058921
benzene;2,6-ditert-butyl-4-phenylphenol
CID 175516792
N-(2,3-dimethyl-1H-indol-5-yl)pyridine-2-carboxamide
CID 140508282

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-phenylsulfanyl-1H-indol-5-yl]acetamide?
The IUPAC name of N-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-phenylsulfanyl-1H-indol-5-yl]acetamide (CID 139794676) is N-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-phenylsulfanyl-1H-indol-5-yl]acetamide.
What is the SMILES notation for N-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-phenylsulfanyl-1H-indol-5-yl]acetamide?
The canonical SMILES for N-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-phenylsulfanyl-1H-indol-5-yl]acetamide is CC(=O)Nc1ccc2[nH]c(-c3cc(C)c(O)c(C(C)(C)C)c3)c(Sc3ccccc3)c2c1.
What is the InChIKey of N-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-phenylsulfanyl-1H-indol-5-yl]acetamide?
The InChIKey is KBZGGFHFSLAZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-16-13-18(14-22(25(16)31)27(3,4)5)24-26(32-20-9-7-6-8-10-20)21-15-19(28-17(2)30)11-12-23(21)29-24/h6-15,29,31H,1-5H3,(H,28,30).
What are the key properties of N-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-phenylsulfanyl-1H-indol-5-yl]acetamide?
N-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-phenylsulfanyl-1H-indol-5-yl]acetamide has a molecular weight of 444.60 g/mol, XLogP of 7.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-phenylsulfanyl-1H-indol-5-yl]acetamide is sourced from PubChem (CID 139794676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).