1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone

C24H25N3O2S — CID 55485838

IUPAC1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone
SMILESO=C(CSc1ncc(-c2ccccc2)n1CC1CCCO1)N1CCc2ccccc21
InChIInChI=1S/C24H25N3O2S/c28-23(26-13-12-19-9-4-5-11-21(19)26)17-30-24-25-15-22(18-7-2-1-3-8-18)27(24)16-20-10-6-14-29-20/h1-5,7-9,11,15,20H,6,10,12-14,16-17H2
InChIKeyKRXQSGKDLZFBLA-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.41
Rot. Bonds6

About 1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone

1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone (PubChem CID 55485838) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone
PubChem CID55485838
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone
SMILESO=C(CSc1ncc(-c2ccccc2)n1CC1CCCO1)N1CCc2ccccc21
InChIInChI=1S/C24H25N3O2S/c28-23(26-13-12-19-9-4-5-11-21(19)26)17-30-24-25-15-22(18-7-2-1-3-8-18)27(24)16-20-10-6-14-29-20/h1-5,7-9,11,15,20H,6,10,12-14,16-17H2
InChIKeyKRXQSGKDLZFBLA-UHFFFAOYSA-N
XLogP4.41
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 1457449
1-[[(2S)-oxolan-2-yl]methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-phenylimidazole
CID 94578664
3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 51319699
N-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 42084151
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 17440346
1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione
CID 30805113
N-(4-acetylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169947
ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate
CID 3168738
N-(2-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 3168723
N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide
CID 43040873
N-(2-methoxyphenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169936
N-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 46688536

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone (CID 55485838) is 1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone is O=C(CSc1ncc(-c2ccccc2)n1CC1CCCO1)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone?
The InChIKey is KRXQSGKDLZFBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c28-23(26-13-12-19-9-4-5-11-21(19)26)17-30-24-25-15-22(18-7-2-1-3-8-18)27(24)16-20-10-6-14-29-20/h1-5,7-9,11,15,20H,6,10,12-14,16-17H2.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone?
1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone has a molecular weight of 419.55 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 55485838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).