3-[3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one

C20H21N3O2S — CID 2079367

IUPAC3-[3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one
SMILESO=C(CSCCCn1c(=O)[nH]c2ccccc21)N1CCc2ccccc21
InChIInChI=1S/C20H21N3O2S/c24-19(22-12-10-15-6-1-3-8-17(15)22)14-26-13-5-11-23-18-9-4-2-7-16(18)21-20(23)25/h1-4,6-9H,5,10-14H2,(H,21,25)
InChIKeyAHEGBJZQPNRCCG-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.04
Rot. Bonds6

About 3-[3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one

3-[3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one (PubChem CID 2079367) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-[3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one
PubChem CID2079367
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name3-[3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one
SMILESO=C(CSCCCn1c(=O)[nH]c2ccccc21)N1CCc2ccccc21
InChIInChI=1S/C20H21N3O2S/c24-19(22-12-10-15-6-1-3-8-17(15)22)14-26-13-5-11-23-18-9-4-2-7-16(18)21-20(23)25/h1-4,6-9H,5,10-14H2,(H,21,25)
InChIKeyAHEGBJZQPNRCCG-UHFFFAOYSA-N
XLogP3.04
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one (CID 2079367) is 3-[3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one is O=C(CSCCCn1c(=O)[nH]c2ccccc21)N1CCc2ccccc21.
What is the InChIKey of 3-[3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one?
The InChIKey is AHEGBJZQPNRCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-19(22-12-10-15-6-1-3-8-17(15)22)14-26-13-5-11-23-18-9-4-2-7-16(18)21-20(23)25/h1-4,6-9H,5,10-14H2,(H,21,25).
What are the key properties of 3-[3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one?
3-[3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one has a molecular weight of 367.47 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 2079367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).