3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one

C19H22N4O2S — CID 7501479

About 3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one

3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 7501479) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

• Compound Name: 3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
• PubChem CID: 7501479
• Molecular Formula: C19H22N4O2S
• Molecular Weight: 370.48 g/mol
• Exact Mass: 370.15
• IUPAC Name: 3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
• SMILES: CCn1c(SCC(=O)N2CCCCC2)nc2c([nH]c3ccccc32)c1=O
• InChI: InChI=1S/C19H22N4O2S/c1-2-23-18(25)17-16(13-8-4-5-9-14(13)20-17)21-19(23)26-12-15(24)22-10-6-3-7-11-22/h4-5,8-9,20H,2-3,6-7,10-12H2,1H3
• InChIKey: JMCBGNFOBBHGIK-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 70.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.48
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one?

The IUPAC name of 3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one (CID 7501479) is 3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one.

What is the SMILES notation for 3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one?

The canonical SMILES for 3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one is CCn1c(SCC(=O)N2CCCCC2)nc2c([nH]c3ccccc32)c1=O.

What is the InChIKey of 3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one?

The InChIKey is JMCBGNFOBBHGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-2-23-18(25)17-16(13-8-4-5-9-14(13)20-17)21-19(23)26-12-15(24)22-10-6-3-7-11-22/h4-5,8-9,20H,2-3,6-7,10-12H2,1H3.

What are the key properties of 3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one?

3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 370.48 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 7501479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).