1-(2,3-dihydroindol-1-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]ethanone

C23H20N4OS — CID 3231105

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]ethanone
SMILESCc1ccc2nc(-c3ccc(SCC(=O)N4CCc5ccccc54)nc3)[nH]c2c1
InChIInChI=1S/C23H20N4OS/c1-15-6-8-18-19(12-15)26-23(25-18)17-7-9-21(24-13-17)29-14-22(28)27-11-10-16-4-2-3-5-20(16)27/h2-9,12-13H,10-11,14H2,1H3,(H,25,26)
InChIKeyKQVUGQHCVXZJBT-UHFFFAOYSA-N
MW400.51 g/mol
LogP4.61
Rot. Bonds4

About 1-(2,3-dihydroindol-1-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 3231105) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID3231105
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]ethanone
SMILESCc1ccc2nc(-c3ccc(SCC(=O)N4CCc5ccccc54)nc3)[nH]c2c1
InChIInChI=1S/C23H20N4OS/c1-15-6-8-18-19(12-15)26-23(25-18)17-7-9-21(24-13-17)29-14-22(28)27-11-10-16-4-2-3-5-20(16)27/h2-9,12-13H,10-11,14H2,1H3,(H,25,26)
InChIKeyKQVUGQHCVXZJBT-UHFFFAOYSA-N
XLogP4.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]ethanone (CID 3231105) is 1-(2,3-dihydroindol-1-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]ethanone is Cc1ccc2nc(-c3ccc(SCC(=O)N4CCc5ccccc54)nc3)[nH]c2c1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is KQVUGQHCVXZJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-15-6-8-18-19(12-15)26-23(25-18)17-7-9-21(24-13-17)29-14-22(28)27-11-10-16-4-2-3-5-20(16)27/h2-9,12-13H,10-11,14H2,1H3,(H,25,26).
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]ethanone has a molecular weight of 400.51 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 3231105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).