ethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate

C25H24FN5O4S — CID 4096777

IUPACethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C25H24FN5O4S/c1-2-35-25(34)30-13-11-29(12-14-30)20(32)15-36-24-28-21-18-5-3-4-6-19(18)27-22(21)23(33)31(24)17-9-7-16(26)8-10-17/h3-10,27H,2,11-15H2,1H3
InChIKeyQBMYASHQTQDSTG-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.40
Rot. Bonds5

About ethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 4096777) has the molecular formula C25H24FN5O4S and a molecular weight of 509.56 g/mol. Its IUPAC name is ethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID4096777
Molecular FormulaC25H24FN5O4S
Molecular Weight509.56 g/mol
Exact Mass509.15
IUPAC Nameethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C25H24FN5O4S/c1-2-35-25(34)30-13-11-29(12-14-30)20(32)15-36-24-28-21-18-5-3-4-6-19(18)27-22(21)23(33)31(24)17-9-7-16(26)8-10-17/h3-10,27H,2,11-15H2,1H3
InChIKeyQBMYASHQTQDSTG-UHFFFAOYSA-N
XLogP3.40
TPSA100.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 2156210
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-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 16816719
3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816507
ethyl 2-[[2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]acetate
CID 16807921
N-(2-fluorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156218
ethyl 2-[[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4284205
3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816946
N-cyclohexyl-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156226
ethyl 4-[2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 4154800
3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5214982
N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156253

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (CID 4096777) is ethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is QBMYASHQTQDSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4S/c1-2-35-25(34)30-13-11-29(12-14-30)20(32)15-36-24-28-21-18-5-3-4-6-19(18)27-22(21)23(33)31(24)17-9-7-16(26)8-10-17/h3-10,27H,2,11-15H2,1H3.
What are the key properties of ethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 509.56 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 4096777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).