2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone

C22H18N4OS — CID 1432534

IUPAC2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CSc1ncccc1-c1nc2ccccc2[nH]1)N1CCc2ccccc21
InChIInChI=1S/C22H18N4OS/c27-20(26-13-11-15-6-1-4-10-19(15)26)14-28-22-16(7-5-12-23-22)21-24-17-8-2-3-9-18(17)25-21/h1-10,12H,11,13-14H2,(H,24,25)
InChIKeyBKYLPUHFQAGDSX-UHFFFAOYSA-N
MW386.48 g/mol
LogP4.31
Rot. Bonds4

About 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone

2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone (PubChem CID 1432534) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
PubChem CID1432534
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC Name2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CSc1ncccc1-c1nc2ccccc2[nH]1)N1CCc2ccccc21
InChIInChI=1S/C22H18N4OS/c27-20(26-13-11-15-6-1-4-10-19(15)26)14-28-22-16(7-5-12-23-22)21-24-17-8-2-3-9-18(17)25-21/h1-10,12H,11,13-14H2,(H,24,25)
InChIKeyBKYLPUHFQAGDSX-UHFFFAOYSA-N
XLogP4.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone (CID 1432534) is 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone is O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)N1CCc2ccccc21.
What is the InChIKey of 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The InChIKey is BKYLPUHFQAGDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OS/c27-20(26-13-11-15-6-1-4-10-19(15)26)14-28-22-16(7-5-12-23-22)21-24-17-8-2-3-9-18(17)25-21/h1-10,12H,11,13-14H2,(H,24,25).
What are the key properties of 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone has a molecular weight of 386.48 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 1432534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).