3-[6-(2-morpholin-4-ylethylsulfanyl)-1H-benzimidazol-2-yl]-1,3-dihydroindol-2-one

C21H22N4O2S — CID 11618138

IUPAC3-[6-(2-morpholin-4-ylethylsulfanyl)-1H-benzimidazol-2-yl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1c1nc2ccc(SCCN3CCOCC3)cc2[nH]1
InChIInChI=1S/C21H22N4O2S/c26-21-19(15-3-1-2-4-16(15)24-21)20-22-17-6-5-14(13-18(17)23-20)28-12-9-25-7-10-27-11-8-25/h1-6,13,19H,7-12H2,(H,22,23)(H,24,26)
InChIKeyXPJVWBIOIUUTJN-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.07
Rot. Bonds5

About 3-[6-(2-morpholin-4-ylethylsulfanyl)-1H-benzimidazol-2-yl]-1,3-dihydroindol-2-one

3-[6-(2-morpholin-4-ylethylsulfanyl)-1H-benzimidazol-2-yl]-1,3-dihydroindol-2-one (PubChem CID 11618138) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-[6-(2-morpholin-4-ylethylsulfanyl)-1H-benzimidazol-2-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[6-(2-morpholin-4-ylethylsulfanyl)-1H-benzimidazol-2-yl]-1,3-dihydroindol-2-one
PubChem CID11618138
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name3-[6-(2-morpholin-4-ylethylsulfanyl)-1H-benzimidazol-2-yl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1c1nc2ccc(SCCN3CCOCC3)cc2[nH]1
InChIInChI=1S/C21H22N4O2S/c26-21-19(15-3-1-2-4-16(15)24-21)20-22-17-6-5-14(13-18(17)23-20)28-12-9-25-7-10-27-11-8-25/h1-6,13,19H,7-12H2,(H,22,23)(H,24,26)
InChIKeyXPJVWBIOIUUTJN-UHFFFAOYSA-N
XLogP3.07
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-morpholin-4-ylethylsulfanyl)-1H-benzimidazol-2-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-[6-(2-morpholin-4-ylethylsulfanyl)-1H-benzimidazol-2-yl]-1,3-dihydroindol-2-one (CID 11618138) is 3-[6-(2-morpholin-4-ylethylsulfanyl)-1H-benzimidazol-2-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[6-(2-morpholin-4-ylethylsulfanyl)-1H-benzimidazol-2-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[6-(2-morpholin-4-ylethylsulfanyl)-1H-benzimidazol-2-yl]-1,3-dihydroindol-2-one is O=C1Nc2ccccc2C1c1nc2ccc(SCCN3CCOCC3)cc2[nH]1.
What is the InChIKey of 3-[6-(2-morpholin-4-ylethylsulfanyl)-1H-benzimidazol-2-yl]-1,3-dihydroindol-2-one?
The InChIKey is XPJVWBIOIUUTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-21-19(15-3-1-2-4-16(15)24-21)20-22-17-6-5-14(13-18(17)23-20)28-12-9-25-7-10-27-11-8-25/h1-6,13,19H,7-12H2,(H,22,23)(H,24,26).
What are the key properties of 3-[6-(2-morpholin-4-ylethylsulfanyl)-1H-benzimidazol-2-yl]-1,3-dihydroindol-2-one?
3-[6-(2-morpholin-4-ylethylsulfanyl)-1H-benzimidazol-2-yl]-1,3-dihydroindol-2-one has a molecular weight of 394.50 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-morpholin-4-ylethylsulfanyl)-1H-benzimidazol-2-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 11618138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).