ethyl 1-methyl-2-propylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate

C12H17N3O4S — CID 10685545

IUPACethyl 1-methyl-2-propylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCCS(=O)(=O)c1nc2[nH]c(C(=O)OCC)cc2n1C
InChIInChI=1S/C12H17N3O4S/c1-4-6-20(17,18)12-14-10-9(15(12)3)7-8(13-10)11(16)19-5-2/h7,13H,4-6H2,1-3H3
InChIKeyZUDWDJGQFBIJDR-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.26
Rot. Bonds5

About ethyl 1-methyl-2-propylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate

ethyl 1-methyl-2-propylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (PubChem CID 10685545) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 1-methyl-2-propylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-2-propylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
PubChem CID10685545
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Nameethyl 1-methyl-2-propylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCCS(=O)(=O)c1nc2[nH]c(C(=O)OCC)cc2n1C
InChIInChI=1S/C12H17N3O4S/c1-4-6-20(17,18)12-14-10-9(15(12)3)7-8(13-10)11(16)19-5-2/h7,13H,4-6H2,1-3H3
InChIKeyZUDWDJGQFBIJDR-UHFFFAOYSA-N
XLogP1.26
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-ethylsulfonyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 10589188
ethyl 3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 130005141
ethyl 1-[(4-methoxyphenyl)methyl]-2-propylsulfanyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 11014195
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate
CID 99990576
ethyl 5-bromo-6-(methanesulfonamido)-1H-indole-2-carboxylate
CID 134448391
ethyl 5-(1-propylpyrazol-4-yl)-1H-indole-2-carboxylate
CID 175663715
ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
CID 66707189
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl 4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 133059123
diethyl 11-ethyl-4,11,18-triazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(12),2(10),3(7),5,8,13,15(19),16-octaene-5,17-dicarboxylate
CID 177492288

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2-propylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-2-propylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (CID 10685545) is ethyl 1-methyl-2-propylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-2-propylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-2-propylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is CCCS(=O)(=O)c1nc2[nH]c(C(=O)OCC)cc2n1C.
What is the InChIKey of ethyl 1-methyl-2-propylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The InChIKey is ZUDWDJGQFBIJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-4-6-20(17,18)12-14-10-9(15(12)3)7-8(13-10)11(16)19-5-2/h7,13H,4-6H2,1-3H3.
What are the key properties of ethyl 1-methyl-2-propylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
ethyl 1-methyl-2-propylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2-propylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 10685545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).