3-[(1R)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C23H24N4O2S — CID 25384946

IUPAC3-[(1R)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(S[C@@H](C(=O)c2c[nH]c3c(CC)cccc23)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C23H24N4O2S/c1-3-13-27-22(29)25-26-23(27)30-21(16-9-6-5-7-10-16)20(28)18-14-24-19-15(4-2)11-8-12-17(18)19/h5-12,14,21,24H,3-4,13H2,1-2H3,(H,25,29)/t21-/m1/s1
InChIKeyHCUBIIPEEYRACF-OAQYLSRUSA-N
MW420.54 g/mol
LogP4.74
Rot. Bonds8

About 3-[(1R)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[(1R)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 25384946) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 3-[(1R)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1R)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID25384946
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name3-[(1R)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(S[C@@H](C(=O)c2c[nH]c3c(CC)cccc23)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C23H24N4O2S/c1-3-13-27-22(29)25-26-23(27)30-21(16-9-6-5-7-10-16)20(28)18-14-24-19-15(4-2)11-8-12-17(18)19/h5-12,14,21,24H,3-4,13H2,1-2H3,(H,25,29)/t21-/m1/s1
InChIKeyHCUBIIPEEYRACF-OAQYLSRUSA-N
XLogP4.74
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(1R)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-propylquinazolin-4-one
CID 3443150
(2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 2649442
2-[2-[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 51645649
(2S)-2-cyclopentylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone
CID 7599104
3-(1-amino-1-phenylbutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64632344
N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46825227
(2R)-N-benzyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7455647
2-(butylamino)-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone
CID 4849520
2-fluoro-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 107119871
7-[2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione
CID 17429807
(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 94782975
4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 42885212

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1R)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 25384946) is 3-[(1R)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1R)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1R)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(S[C@@H](C(=O)c2c[nH]c3c(CC)cccc23)c2ccccc2)n[nH]c1=O.
What is the InChIKey of 3-[(1R)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is HCUBIIPEEYRACF-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-3-13-27-22(29)25-26-23(27)30-21(16-9-6-5-7-10-16)20(28)18-14-24-19-15(4-2)11-8-12-17(18)19/h5-12,14,21,24H,3-4,13H2,1-2H3,(H,25,29)/t21-/m1/s1.
What are the key properties of 3-[(1R)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[(1R)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 420.54 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 25384946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).