3-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one

C24H26N4O3S — CID 16816998

IUPAC3-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(-n2c(SCCN3CCCC3)nc3c([nH]c4ccccc43)c2=O)cc1OC
InChIInChI=1S/C24H26N4O3S/c1-30-19-10-9-16(15-20(19)31-2)28-23(29)22-21(17-7-3-4-8-18(17)25-22)26-24(28)32-14-13-27-11-5-6-12-27/h3-4,7-10,15,25H,5-6,11-14H2,1-2H3
InChIKeyZPJGZDUZRRCOFK-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.07
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one

3-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 16816998) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID16816998
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name3-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(-n2c(SCCN3CCCC3)nc3c([nH]c4ccccc43)c2=O)cc1OC
InChIInChI=1S/C24H26N4O3S/c1-30-19-10-9-16(15-20(19)31-2)28-23(29)22-21(17-7-3-4-8-18(17)25-22)26-24(28)32-14-13-27-11-5-6-12-27/h3-4,7-10,15,25H,5-6,11-14H2,1-2H3
InChIKeyZPJGZDUZRRCOFK-UHFFFAOYSA-N
XLogP4.07
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501386
3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816946
2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936419
3-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione
CID 16817027
3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7200136
2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid
CID 16817023
3-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 16817004
2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 16816949
2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16816950
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936236
N-(3,4-dichlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936240
2-(2-piperidin-1-ylethylsulfanyl)-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501734

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one (CID 16816998) is 3-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one is COc1ccc(-n2c(SCCN3CCCC3)nc3c([nH]c4ccccc43)c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is ZPJGZDUZRRCOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-30-19-10-9-16(15-20(19)31-2)28-23(29)22-21(17-7-3-4-8-18(17)25-22)26-24(28)32-14-13-27-11-5-6-12-27/h3-4,7-10,15,25H,5-6,11-14H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
3-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 450.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 16816998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).