6-[5-hydroxy-3-methyl-2-(4-methylsulfanylphenyl)indol-1-yl]-N-(1-phenylethyl)hexanamide

C30H34N2O2S — CID 22079876

IUPAC6-[5-hydroxy-3-methyl-2-(4-methylsulfanylphenyl)indol-1-yl]-N-(1-phenylethyl)hexanamide
SMILESCSc1ccc(-c2c(C)c3cc(O)ccc3n2CCCCCC(=O)NC(C)c2ccccc2)cc1
InChIInChI=1S/C30H34N2O2S/c1-21-27-20-25(33)15-18-28(27)32(30(21)24-13-16-26(35-3)17-14-24)19-9-5-8-12-29(34)31-22(2)23-10-6-4-7-11-23/h4,6-7,10-11,13-18,20,22,33H,5,8-9,12,19H2,1-3H3,(H,31,34)
InChIKeyZPIJDJWWDLLZSC-UHFFFAOYSA-N
MW486.68 g/mol
LogP7.48
Rot. Bonds10

About 6-[5-hydroxy-3-methyl-2-(4-methylsulfanylphenyl)indol-1-yl]-N-(1-phenylethyl)hexanamide

6-[5-hydroxy-3-methyl-2-(4-methylsulfanylphenyl)indol-1-yl]-N-(1-phenylethyl)hexanamide (PubChem CID 22079876) has the molecular formula C30H34N2O2S and a molecular weight of 486.68 g/mol. Its IUPAC name is 6-[5-hydroxy-3-methyl-2-(4-methylsulfanylphenyl)indol-1-yl]-N-(1-phenylethyl)hexanamide.

Molecular Properties

Compound Name6-[5-hydroxy-3-methyl-2-(4-methylsulfanylphenyl)indol-1-yl]-N-(1-phenylethyl)hexanamide
PubChem CID22079876
Molecular FormulaC30H34N2O2S
Molecular Weight486.68 g/mol
Exact Mass486.23
IUPAC Name6-[5-hydroxy-3-methyl-2-(4-methylsulfanylphenyl)indol-1-yl]-N-(1-phenylethyl)hexanamide
SMILESCSc1ccc(-c2c(C)c3cc(O)ccc3n2CCCCCC(=O)NC(C)c2ccccc2)cc1
InChIInChI=1S/C30H34N2O2S/c1-21-27-20-25(33)15-18-28(27)32(30(21)24-13-16-26(35-3)17-14-24)19-9-5-8-12-29(34)31-22(2)23-10-6-4-7-11-23/h4,6-7,10-11,13-18,20,22,33H,5,8-9,12,19H2,1-3H3,(H,31,34)
InChIKeyZPIJDJWWDLLZSC-UHFFFAOYSA-N
XLogP7.48
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid
CID 60942052
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one
CID 22079874
4-(4-hydroxyphenyl)sulfanyl-N-(1-phenylethyl)pentanamide
CID 90766345
1-ethyl-4-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]piperazine-2,3-dione
CID 141451332
3-(3,4-dimethylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]propanamide
CID 8573456
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)pentanamide
CID 42739353
6-[[2-[4,5-bis[[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]-N-[(1R)-1-phenylethyl]hexanamide
CID 101492478
4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(1-phenylethyl)butanamide
CID 16885773
N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 46440747

Frequently Asked Questions

What is the IUPAC name of 6-[5-hydroxy-3-methyl-2-(4-methylsulfanylphenyl)indol-1-yl]-N-(1-phenylethyl)hexanamide?
The IUPAC name of 6-[5-hydroxy-3-methyl-2-(4-methylsulfanylphenyl)indol-1-yl]-N-(1-phenylethyl)hexanamide (CID 22079876) is 6-[5-hydroxy-3-methyl-2-(4-methylsulfanylphenyl)indol-1-yl]-N-(1-phenylethyl)hexanamide.
What is the SMILES notation for 6-[5-hydroxy-3-methyl-2-(4-methylsulfanylphenyl)indol-1-yl]-N-(1-phenylethyl)hexanamide?
The canonical SMILES for 6-[5-hydroxy-3-methyl-2-(4-methylsulfanylphenyl)indol-1-yl]-N-(1-phenylethyl)hexanamide is CSc1ccc(-c2c(C)c3cc(O)ccc3n2CCCCCC(=O)NC(C)c2ccccc2)cc1.
What is the InChIKey of 6-[5-hydroxy-3-methyl-2-(4-methylsulfanylphenyl)indol-1-yl]-N-(1-phenylethyl)hexanamide?
The InChIKey is ZPIJDJWWDLLZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2S/c1-21-27-20-25(33)15-18-28(27)32(30(21)24-13-16-26(35-3)17-14-24)19-9-5-8-12-29(34)31-22(2)23-10-6-4-7-11-23/h4,6-7,10-11,13-18,20,22,33H,5,8-9,12,19H2,1-3H3,(H,31,34).
What are the key properties of 6-[5-hydroxy-3-methyl-2-(4-methylsulfanylphenyl)indol-1-yl]-N-(1-phenylethyl)hexanamide?
6-[5-hydroxy-3-methyl-2-(4-methylsulfanylphenyl)indol-1-yl]-N-(1-phenylethyl)hexanamide has a molecular weight of 486.68 g/mol, XLogP of 7.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-hydroxy-3-methyl-2-(4-methylsulfanylphenyl)indol-1-yl]-N-(1-phenylethyl)hexanamide is sourced from PubChem (CID 22079876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).