2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one

C16H17N3O2S — CID 111536944

IUPAC2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one
SMILESCC(Sc1ncc(CO)n1C)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C16H17N3O2S/c1-10(22-16-18-7-11(9-20)19(16)2)15(21)13-8-17-14-6-4-3-5-12(13)14/h3-8,10,17,20H,9H2,1-2H3
InChIKeyUFDAEBPPLUMVJU-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.76
Rot. Bonds5

About 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one

2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one (PubChem CID 111536944) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one
PubChem CID111536944
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one
SMILESCC(Sc1ncc(CO)n1C)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C16H17N3O2S/c1-10(22-16-18-7-11(9-20)19(16)2)15(21)13-8-17-14-6-4-3-5-12(13)14/h3-8,10,17,20H,9H2,1-2H3
InChIKeyUFDAEBPPLUMVJU-UHFFFAOYSA-N
XLogP2.76
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 42888242
(2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7814867
2-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one
CID 9329676
3-ethyl-2-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7875954
(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 40585837
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide
CID 71984519
(2S)-2-(2-fluorophenyl)sulfanyl-1-(1H-indol-3-yl)propan-1-one
CID 7964667
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 8723559
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 42984131
2-[[5-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7883474
(2S)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 7624014
(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 7624016

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one?
The IUPAC name of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one (CID 111536944) is 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one is CC(Sc1ncc(CO)n1C)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one?
The InChIKey is UFDAEBPPLUMVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-10(22-16-18-7-11(9-20)19(16)2)15(21)13-8-17-14-6-4-3-5-12(13)14/h3-8,10,17,20H,9H2,1-2H3.
What are the key properties of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one?
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one has a molecular weight of 315.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 111536944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).