2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

C23H22FN5O2S — CID 46395851

IUPAC2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)CSc2ncnc3c2[nH]c2ccc(F)cc23)CC1
InChIInChI=1S/C23H22FN5O2S/c1-31-19-5-3-2-4-18(19)28-8-10-29(11-9-28)20(30)13-32-23-22-21(25-14-26-23)16-12-15(24)6-7-17(16)27-22/h2-7,12,14,27H,8-11,13H2,1H3
InChIKeyQGKSWQXVMBRIPG-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.70
Rot. Bonds5

About 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 46395851) has the molecular formula C23H22FN5O2S and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID46395851
Molecular FormulaC23H22FN5O2S
Molecular Weight451.53 g/mol
Exact Mass451.15
IUPAC Name2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)CSc2ncnc3c2[nH]c2ccc(F)cc23)CC1
InChIInChI=1S/C23H22FN5O2S/c1-31-19-5-3-2-4-18(19)28-8-10-29(11-9-28)20(30)13-32-23-22-21(25-14-26-23)16-12-15(24)6-7-17(16)27-22/h2-7,12,14,27H,8-11,13H2,1H3
InChIKeyQGKSWQXVMBRIPG-UHFFFAOYSA-N
XLogP3.70
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46395871
8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one
CID 53028091
N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395816
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9335378
8-ethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 2031324
N-[(2-bromophenyl)methyl]-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395870
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1176294
2-(5-fluoro-1-benzofuran-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 18860190
2-(3-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 26534618
4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9335318
2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 46395883
1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 113208075

Frequently Asked Questions

What is the IUPAC name of 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 46395851) is 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccccc1N1CCN(C(=O)CSc2ncnc3c2[nH]c2ccc(F)cc23)CC1.
What is the InChIKey of 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is QGKSWQXVMBRIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2S/c1-31-19-5-3-2-4-18(19)28-8-10-29(11-9-28)20(30)13-32-23-22-21(25-14-26-23)16-12-15(24)6-7-17(16)27-22/h2-7,12,14,27H,8-11,13H2,1H3.
What are the key properties of 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 451.53 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46395851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).