1-(2,3-dihydroindol-1-yl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone

C25H28N4O2S — CID 653099

IUPAC1-(2,3-dihydroindol-1-yl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone
SMILESCC1CCCCN1C(=O)CSc1nc2ccccc2n1CC(=O)N1CCc2ccccc21
InChIInChI=1S/C25H28N4O2S/c1-18-8-6-7-14-27(18)24(31)17-32-25-26-20-10-3-5-12-22(20)29(25)16-23(30)28-15-13-19-9-2-4-11-21(19)28/h2-5,9-12,18H,6-8,13-17H2,1H3
InChIKeyYUNQGJPDGAHFTP-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.12
Rot. Bonds5

About 1-(2,3-dihydroindol-1-yl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone (PubChem CID 653099) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone
PubChem CID653099
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone
SMILESCC1CCCCN1C(=O)CSc1nc2ccccc2n1CC(=O)N1CCc2ccccc21
InChIInChI=1S/C25H28N4O2S/c1-18-8-6-7-14-27(18)24(31)17-32-25-26-20-10-3-5-12-22(20)29(25)16-23(30)28-15-13-19-9-2-4-11-21(19)28/h2-5,9-12,18H,6-8,13-17H2,1H3
InChIKeyYUNQGJPDGAHFTP-UHFFFAOYSA-N
XLogP4.12
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone (CID 653099) is 1-(2,3-dihydroindol-1-yl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone is CC1CCCCN1C(=O)CSc1nc2ccccc2n1CC(=O)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone?
The InChIKey is YUNQGJPDGAHFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-18-8-6-7-14-27(18)24(31)17-32-25-26-20-10-3-5-12-22(20)29(25)16-23(30)28-15-13-19-9-2-4-11-21(19)28/h2-5,9-12,18H,6-8,13-17H2,1H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone has a molecular weight of 448.59 g/mol, XLogP of 4.12, 5 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-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone is sourced from PubChem (CID 653099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).