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

C16H13ClN2O4S — CID 123318055

IUPACmethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)nc2[nH]ccc2c1Cl
InChIInChI=1S/C16H13ClN2O4S/c1-9-3-5-10(6-4-9)24(21,22)15-12(16(20)23-2)13(17)11-7-8-18-14(11)19-15/h3-8H,1-2H3,(H,18,19)
InChIKeyBKNCOBUCINTJPR-UHFFFAOYSA-N
MW364.81 g/mol
LogP3.14
Rot. Bonds3

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

methyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 123318055) has the molecular formula C16H13ClN2O4S and a molecular weight of 364.81 g/mol. Its IUPAC name is methyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID123318055
Molecular FormulaC16H13ClN2O4S
Molecular Weight364.81 g/mol
Exact Mass364.03
IUPAC Namemethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)nc2[nH]ccc2c1Cl
InChIInChI=1S/C16H13ClN2O4S/c1-9-3-5-10(6-4-9)24(21,22)15-12(16(20)23-2)13(17)11-7-8-18-14(11)19-15/h3-8H,1-2H3,(H,18,19)
InChIKeyBKNCOBUCINTJPR-UHFFFAOYSA-N
XLogP3.14
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 53.14
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
methyl 4-(benzenesulfonyl)-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 67027517
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 methyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 123318055) is methyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)nc2[nH]ccc2c1Cl.
What is the InChIKey of methyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is BKNCOBUCINTJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O4S/c1-9-3-5-10(6-4-9)24(21,22)15-12(16(20)23-2)13(17)11-7-8-18-14(11)19-15/h3-8H,1-2H3,(H,18,19).
What are the key properties of methyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 364.81 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 123318055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).