2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone

C21H21N3O2S — CID 22576231

IUPAC2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CSc1ncc(CO)n1Cc1ccccc1)N1CCc2ccccc21
InChIInChI=1S/C21H21N3O2S/c25-14-18-12-22-21(24(18)13-16-6-2-1-3-7-16)27-15-20(26)23-11-10-17-8-4-5-9-19(17)23/h1-9,12,25H,10-11,13-15H2
InChIKeyXNTVVUJDIMVJKH-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.11
Rot. Bonds6

About 2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone

2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone (PubChem CID 22576231) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
PubChem CID22576231
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CSc1ncc(CO)n1Cc1ccccc1)N1CCc2ccccc21
InChIInChI=1S/C21H21N3O2S/c25-14-18-12-22-21(24(18)13-16-6-2-1-3-7-16)27-15-20(26)23-11-10-17-8-4-5-9-19(17)23/h1-9,12,25H,10-11,13-15H2
InChIKeyXNTVVUJDIMVJKH-UHFFFAOYSA-N
XLogP3.11
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 41159064
2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide
CID 41342085
2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-cyclopentylacetamide
CID 22576257
(6R)-3-benzyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 42126776
2-(2-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 2382799
1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone
CID 55485838
1-(2,3-dihydroindol-1-yl)-2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanylethanone
CID 1451083
2-[5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7219440
2-(3-aminopyrazin-2-yl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 106678772
2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 738382
1-(2,3-dihydroindol-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone
CID 110006989
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylethanone
CID 7621729

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone (CID 22576231) is 2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone is O=C(CSc1ncc(CO)n1Cc1ccccc1)N1CCc2ccccc21.
What is the InChIKey of 2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone?
The InChIKey is XNTVVUJDIMVJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c25-14-18-12-22-21(24(18)13-16-6-2-1-3-7-16)27-15-20(26)23-11-10-17-8-4-5-9-19(17)23/h1-9,12,25H,10-11,13-15H2.
What are the key properties of 2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone?
2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone has a molecular weight of 379.49 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 22576231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).