2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one

C20H24N4OS — CID 7501734

IUPAC2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
SMILESC=CCn1c(SCCN2CCCCC2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C20H24N4OS/c1-2-10-24-19(25)18-17(15-8-4-5-9-16(15)21-18)22-20(24)26-14-13-23-11-6-3-7-12-23/h2,4-5,8-9,21H,1,3,6-7,10-14H2
InChIKeyJPQDLSZHLLTNMM-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.64
Rot. Bonds6

About 2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one

2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 7501734) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID7501734
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
SMILESC=CCn1c(SCCN2CCCCC2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C20H24N4OS/c1-2-10-24-19(25)18-17(15-8-4-5-9-16(15)21-18)22-20(24)26-14-13-23-11-6-3-7-12-23/h2,4-5,8-9,21H,1,3,6-7,10-14H2
InChIKeyJPQDLSZHLLTNMM-UHFFFAOYSA-N
XLogP3.64
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(diethylamino)ethylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501730
2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate
CID 7501750
3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7200136
2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
CID 27396599
3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7162129
3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501386
3-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 16816998
3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501474
3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501479
N-(2,4-dimethylphenyl)-2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 7501709
3-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one
CID 36562761
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 7501486

Frequently Asked Questions

What is the IUPAC name of 2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one (CID 7501734) is 2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one is C=CCn1c(SCCN2CCCCC2)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is JPQDLSZHLLTNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-2-10-24-19(25)18-17(15-8-4-5-9-16(15)21-18)22-20(24)26-14-13-23-11-6-3-7-12-23/h2,4-5,8-9,21H,1,3,6-7,10-14H2.
What are the key properties of 2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one?
2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 368.51 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 7501734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).