1-(1-methylindol-3-yl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C30H30N4O2S — CID 43867086

IUPAC1-(1-methylindol-3-yl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(C)c1ccc(OC(C)c2nnc(SCC(=O)c3cn(C)c4ccccc34)n2-c2ccccc2)cc1
InChIInChI=1S/C30H30N4O2S/c1-20(2)22-14-16-24(17-15-22)36-21(3)29-31-32-30(34(29)23-10-6-5-7-11-23)37-19-28(35)26-18-33(4)27-13-9-8-12-25(26)27/h5-18,20-21H,19H2,1-4H3
InChIKeyYCNFBMXTFYLTNC-UHFFFAOYSA-N
MW510.66 g/mol
LogP7.00
Rot. Bonds9

About 1-(1-methylindol-3-yl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(1-methylindol-3-yl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 43867086) has the molecular formula C30H30N4O2S and a molecular weight of 510.66 g/mol. Its IUPAC name is 1-(1-methylindol-3-yl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-methylindol-3-yl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID43867086
Molecular FormulaC30H30N4O2S
Molecular Weight510.66 g/mol
Exact Mass510.21
IUPAC Name1-(1-methylindol-3-yl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(C)c1ccc(OC(C)c2nnc(SCC(=O)c3cn(C)c4ccccc34)n2-c2ccccc2)cc1
InChIInChI=1S/C30H30N4O2S/c1-20(2)22-14-16-24(17-15-22)36-21(3)29-31-32-30(34(29)23-10-6-5-7-11-23)37-19-28(35)26-18-33(4)27-13-9-8-12-25(26)27/h5-18,20-21H,19H2,1-4H3
InChIKeyYCNFBMXTFYLTNC-UHFFFAOYSA-N
XLogP7.00
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43867066
N-[(4-chlorophenyl)methyl]-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866983
N-(2-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867098
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 43868256
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 43884070
N-(3-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867097
N-benzyl-2-[[5-[(1S)-1-phenoxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41111036
N-(4-ethoxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867119
3-[[2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43867015
N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867107
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 43867039
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 43868376

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylindol-3-yl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1-methylindol-3-yl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 43867086) is 1-(1-methylindol-3-yl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1-methylindol-3-yl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1-methylindol-3-yl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC(C)c1ccc(OC(C)c2nnc(SCC(=O)c3cn(C)c4ccccc34)n2-c2ccccc2)cc1.
What is the InChIKey of 1-(1-methylindol-3-yl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is YCNFBMXTFYLTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2S/c1-20(2)22-14-16-24(17-15-22)36-21(3)29-31-32-30(34(29)23-10-6-5-7-11-23)37-19-28(35)26-18-33(4)27-13-9-8-12-25(26)27/h5-18,20-21H,19H2,1-4H3.
What are the key properties of 1-(1-methylindol-3-yl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(1-methylindol-3-yl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 510.66 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylindol-3-yl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 43867086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).