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

C27H29N5O4S — CID 16816856

IUPACethyl 4-[2-[[3-(2,5-dimethylphenyl)-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-c2cc(C)ccc2C)CC1
InChIInChI=1S/C27H29N5O4S/c1-4-36-27(35)31-13-11-30(12-14-31)22(33)16-37-26-29-23-19-7-5-6-8-20(19)28-24(23)25(34)32(26)21-15-17(2)9-10-18(21)3/h5-10,15,28H,4,11-14,16H2,1-3H3
InChIKeyMPJZIZYSLPKFHE-UHFFFAOYSA-N
MW519.63 g/mol
LogP3.88
Rot. Bonds5

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

ethyl 4-[2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 16816856) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is ethyl 4-[2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID16816856
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Nameethyl 4-[2-[[3-(2,5-dimethylphenyl)-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-c2cc(C)ccc2C)CC1
InChIInChI=1S/C27H29N5O4S/c1-4-36-27(35)31-13-11-30(12-14-31)22(33)16-37-26-29-23-19-7-5-6-8-20(19)28-24(23)25(34)32(26)21-15-17(2)9-10-18(21)3/h5-10,15,28H,4,11-14,16H2,1-3H3
InChIKeyMPJZIZYSLPKFHE-UHFFFAOYSA-N
XLogP3.88
TPSA100.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 4096777
2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 43936213
3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816507
2-[(4-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936406
N-(2,4-dimethylphenyl)-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816429
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 16816422
(2R)-2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoic acid
CID 27621076
N-(2-ethoxyphenyl)-2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16817075
3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936396
N-(2,5-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155992
2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 43936244
3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501479

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (CID 16816856) is ethyl 4-[2-[[3-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[3-(2,5-dimethylphenyl)-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-c2cc(C)ccc2C)CC1.
What is the InChIKey of ethyl 4-[2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is MPJZIZYSLPKFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-4-36-27(35)31-13-11-30(12-14-31)22(33)16-37-26-29-23-19-7-5-6-8-20(19)28-24(23)25(34)32(26)21-15-17(2)9-10-18(21)3/h5-10,15,28H,4,11-14,16H2,1-3H3.
What are the key properties of ethyl 4-[2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 519.63 g/mol, XLogP of 3.88, 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-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 16816856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).