ethyl 1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine-4-carboxylate

C17H16N2O3S — CID 167262185

IUPACethyl 1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc2c1ccn2S(=O)c1ccc(C)cc1
InChIInChI=1S/C17H16N2O3S/c1-3-22-17(20)15-8-10-18-16-14(15)9-11-19(16)23(21)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3
InChIKeyPCGOGTAKFWFCPP-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.09
Rot. Bonds4

About ethyl 1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine-4-carboxylate

ethyl 1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine-4-carboxylate (PubChem CID 167262185) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine-4-carboxylate
PubChem CID167262185
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Nameethyl 1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc2c1ccn2S(=O)c1ccc(C)cc1
InChIInChI=1S/C17H16N2O3S/c1-3-22-17(20)15-8-10-18-16-14(15)9-11-19(16)23(21)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3
InChIKeyPCGOGTAKFWFCPP-UHFFFAOYSA-N
XLogP3.09
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 135319162
ethyl imidazo[1,2-b]pyridazine-8-carboxylate
CID 139465945
ethyl 6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxylate
CID 164533160
ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate
CID 116632493
methyl 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate
CID 135275412
diethyl 2-chloropyridine-3,4-dicarboxylate
CID 86639619
diethyl 2-bromopyridine-3,4-dicarboxylate
CID 163204042
4-bromo-7-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-c]pyridine
CID 144684234
ethyl 7-hydroxypyrrolo[2,3-b]pyridine-4-carboxylate
CID 152705884
2-(2-ethoxycarbonyl-5-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 126752310
ethyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxylate
CID 154703458
ethyl 5-methyl-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate
CID 171682366

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine-4-carboxylate (CID 167262185) is ethyl 1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine-4-carboxylate is CCOC(=O)c1ccnc2c1ccn2S(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine-4-carboxylate?
The InChIKey is PCGOGTAKFWFCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-3-22-17(20)15-8-10-18-16-14(15)9-11-19(16)23(21)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine-4-carboxylate?
ethyl 1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine-4-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 167262185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).