ethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C17H15ClN2O4S — CID 123856835

IUPACethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)nc2[nH]ccc2c1Cl
InChIInChI=1S/C17H15ClN2O4S/c1-3-24-17(21)13-14(18)12-8-9-19-15(12)20-16(13)25(22,23)11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3,(H,19,20)
InChIKeyYSNDSXVBZNCALT-UHFFFAOYSA-N
MW378.84 g/mol
LogP3.53
Rot. Bonds4

About ethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 123856835) has the molecular formula C17H15ClN2O4S and a molecular weight of 378.84 g/mol. Its IUPAC name is ethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID123856835
Molecular FormulaC17H15ClN2O4S
Molecular Weight378.84 g/mol
Exact Mass378.04
IUPAC Nameethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)nc2[nH]ccc2c1Cl
InChIInChI=1S/C17H15ClN2O4S/c1-3-24-17(21)13-14(18)12-8-9-19-15(12)20-16(13)25(22,23)11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3,(H,19,20)
InChIKeyYSNDSXVBZNCALT-UHFFFAOYSA-N
XLogP3.53
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 53438275
1H-Pyrrolo[2,3-B]pyridine-5-carboxylic acid, 1-[(4-methylphenyl)sulfonyl]-, methyl ester
CID 49758910
Methyl 4-chloro-1H-pyrrolo[2,3-B]pyridine-5-carboxylate
CID 50989137
2-[2-cyclopentyl-1-(4-methanesulfonyl-phenyl)-ethyl]-1H-pyrrolo[2,3-b]pyridin-5-carboxylic acid methyl ester
CID 53251407
2-[2-cyclopentyl-1(R)-(4-methanesulfonyl-phenyl)-ethyl]-1H-pyrrolo[2,3-b]pyridin-5-carboxylic acid methyl ester
CID 53251408
benzyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 57928592
methyl 6-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanyl]pyridine-3-carboxylate
CID 58087167
ethyl 4-chloro-1-tosyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 58557443
ethyl 4-(cyclohexylamino)-1-tosyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 58558104
methyl 2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67229112
2-[2-cyclopentyl-1-(4-methanesulfonyl-phenyl)-vinyl]-1H-pyrrolo[2,3-b]pyridin-5-carboxylic acid methyl ester
CID 67229113
methyl 2-[(E)-2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67229643

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 123856835) is ethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)nc2[nH]ccc2c1Cl.
What is the InChIKey of ethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is YSNDSXVBZNCALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4S/c1-3-24-17(21)13-14(18)12-8-9-19-15(12)20-16(13)25(22,23)11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3,(H,19,20).
What are the key properties of ethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 378.84 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 123856835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).