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

C27H22N4O2S — CID 16816422

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccccc1-n1c(SCC(=O)N2CCc3ccccc32)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C27H22N4O2S/c1-17-8-2-6-12-21(17)31-26(33)25-24(19-10-4-5-11-20(19)28-25)29-27(31)34-16-23(32)30-15-14-18-9-3-7-13-22(18)30/h2-13,28H,14-16H2,1H3
InChIKeyDFNZZGIBNJRJOO-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.86
Rot. Bonds4

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

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 16816422) has the molecular formula C27H22N4O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID16816422
Molecular FormulaC27H22N4O2S
Molecular Weight466.57 g/mol
Exact Mass466.15
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccccc1-n1c(SCC(=O)N2CCc3ccccc32)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C27H22N4O2S/c1-17-8-2-6-12-21(17)31-26(33)25-24(19-10-4-5-11-20(19)28-25)29-27(31)34-16-23(32)30-15-14-18-9-3-7-13-22(18)30/h2-13,28H,14-16H2,1H3
InChIKeyDFNZZGIBNJRJOO-UHFFFAOYSA-N
XLogP4.86
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 2156060
N-cyclopentyl-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816457
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
CID 16816423
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936143
3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816507
N-(2,4-dimethylphenyl)-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816429
ethyl 4-[2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 16816856
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid
CID 16816487
methyl 4-[[2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 16816453
3-(2-fluorophenyl)-2-(2-oxopropylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501370
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 16807914
N-(1,3-benzothiazol-2-yl)-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816466

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one (CID 16816422) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-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-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one is Cc1ccccc1-n1c(SCC(=O)N2CCc3ccccc32)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is DFNZZGIBNJRJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S/c1-17-8-2-6-12-21(17)31-26(33)25-24(19-10-4-5-11-20(19)28-25)29-27(31)34-16-23(32)30-15-14-18-9-3-7-13-22(18)30/h2-13,28H,14-16H2,1H3.
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 466.57 g/mol, XLogP of 4.86, 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-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 16816422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).