2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C17H19N3O2S — CID 135504839

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCc3ccccc32)n1
InChIInChI=1S/C17H19N3O2S/c1-2-5-13-10-15(21)19-17(18-13)23-11-16(22)20-9-8-12-6-3-4-7-14(12)20/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H,18,19,21)
InChIKeyMIISBTITYMIOLG-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.40
Rot. Bonds5

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135504839) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135504839
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCc3ccccc32)n1
InChIInChI=1S/C17H19N3O2S/c1-2-5-13-10-15(21)19-17(18-13)23-11-16(22)20-9-8-12-6-3-4-7-14(12)20/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H,18,19,21)
InChIKeyMIISBTITYMIOLG-UHFFFAOYSA-N
XLogP2.40
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135504839) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)N2CCc3ccccc32)n1.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is MIISBTITYMIOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-2-5-13-10-15(21)19-17(18-13)23-11-16(22)20-9-8-12-6-3-4-7-14(12)20/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H,18,19,21).
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 329.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135504839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).