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

C23H24N4O2S — CID 7501386

IUPAC3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccccc1-n1c(SCCN2CCCC2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C23H24N4O2S/c1-29-19-11-5-4-10-18(19)27-22(28)21-20(16-8-2-3-9-17(16)24-21)25-23(27)30-15-14-26-12-6-7-13-26/h2-5,8-11,24H,6-7,12-15H2,1H3
InChIKeyWZGDVKHAALEEDO-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.06
Rot. Bonds6

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

3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 7501386) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID7501386
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccccc1-n1c(SCCN2CCCC2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C23H24N4O2S/c1-29-19-11-5-4-10-18(19)27-22(28)21-20(16-8-2-3-9-17(16)24-21)25-23(27)30-15-14-26-12-6-7-13-26/h2-5,8-11,24H,6-7,12-15H2,1H3
InChIKeyWZGDVKHAALEEDO-UHFFFAOYSA-N
XLogP4.06
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one (CID 7501386) is 3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one is COc1ccccc1-n1c(SCCN2CCCC2)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is WZGDVKHAALEEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-29-19-11-5-4-10-18(19)27-22(28)21-20(16-8-2-3-9-17(16)24-21)25-23(27)30-15-14-26-12-6-7-13-26/h2-5,8-11,24H,6-7,12-15H2,1H3.
What are the key properties of 3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 420.54 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 7501386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).