2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one

C28H24N4O2S — CID 2156060

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1cc(C)cc(-n2c(SCC(=O)N3CCc4ccccc43)nc3c([nH]c4ccccc43)c2=O)c1
InChIInChI=1S/C28H24N4O2S/c1-17-13-18(2)15-20(14-17)32-27(34)26-25(21-8-4-5-9-22(21)29-26)30-28(32)35-16-24(33)31-12-11-19-7-3-6-10-23(19)31/h3-10,13-15,29H,11-12,16H2,1-2H3
InChIKeyPEMLXCSDTWMNFE-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.17
Rot. Bonds4

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 2156060) has the molecular formula C28H24N4O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID2156060
Molecular FormulaC28H24N4O2S
Molecular Weight480.59 g/mol
Exact Mass480.16
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1cc(C)cc(-n2c(SCC(=O)N3CCc4ccccc43)nc3c([nH]c4ccccc43)c2=O)c1
InChIInChI=1S/C28H24N4O2S/c1-17-13-18(2)15-20(14-17)32-27(34)26-25(21-8-4-5-9-22(21)29-26)30-28(32)35-16-24(33)31-12-11-19-7-3-6-10-23(19)31/h3-10,13-15,29H,11-12,16H2,1-2H3
InChIKeyPEMLXCSDTWMNFE-UHFFFAOYSA-N
XLogP5.17
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one (CID 2156060) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one is Cc1cc(C)cc(-n2c(SCC(=O)N3CCc4ccccc43)nc3c([nH]c4ccccc43)c2=O)c1.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is PEMLXCSDTWMNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S/c1-17-13-18(2)15-20(14-17)32-27(34)26-25(21-8-4-5-9-22(21)29-26)30-28(32)35-16-24(33)31-12-11-19-7-3-6-10-23(19)31/h3-10,13-15,29H,11-12,16H2,1-2H3.
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 480.59 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 2156060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).