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

C26H28N4O3S — CID 4126072

IUPAC2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCCC1CCCCN1C(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C26H28N4O3S/c1-3-17-8-6-7-15-29(17)22(31)16-34-26-28-23-20-9-4-5-10-21(20)27-24(23)25(32)30(26)18-11-13-19(33-2)14-12-18/h4-5,9-14,17,27H,3,6-8,15-16H2,1-2H3
InChIKeyQQPYLPPZRZBCSP-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.76
Rot. Bonds6

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

2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 4126072) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID4126072
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCCC1CCCCN1C(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C26H28N4O3S/c1-3-17-8-6-7-15-29(17)22(31)16-34-26-28-23-20-9-4-5-10-21(20)27-24(23)25(32)30(26)18-11-13-19(33-2)14-12-18/h4-5,9-14,17,27H,3,6-8,15-16H2,1-2H3
InChIKeyQQPYLPPZRZBCSP-UHFFFAOYSA-N
XLogP4.76
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 2155542
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one
CID 112776813
1-(2-ethylpiperidin-1-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylethanone
CID 4303296
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 16816719
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-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2156131
N-(2,3-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156133
ethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 4096777
ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4674620
N-cyclopentyl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 71681800
N-(4-butylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4638202
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one
CID 50834492

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one (CID 4126072) is 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one is CCC1CCCCN1C(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(OC)cc1.
What is the InChIKey of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is QQPYLPPZRZBCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-3-17-8-6-7-15-29(17)22(31)16-34-26-28-23-20-9-4-5-10-21(20)27-24(23)25(32)30(26)18-11-13-19(33-2)14-12-18/h4-5,9-14,17,27H,3,6-8,15-16H2,1-2H3.
What are the key properties of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one?
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 476.60 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 4126072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).