methyl 1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate

C16H15ClN2O4S — CID 86706482

IUPACmethyl 1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(ccn2S(=O)(=O)C2=CCC(C)(Cl)C=C2)c1
InChIInChI=1S/C16H15ClN2O4S/c1-16(17)6-3-13(4-7-16)24(21,22)19-8-5-11-9-12(15(20)23-2)10-18-14(11)19/h3-6,8-10H,7H2,1-2H3
InChIKeyTXJXYFUNUAKWQG-UHFFFAOYSA-N
MW366.83 g/mol
LogP2.84
Rot. Bonds3

About methyl 1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate

methyl 1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 86706482) has the molecular formula C16H15ClN2O4S and a molecular weight of 366.83 g/mol. Its IUPAC name is methyl 1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID86706482
Molecular FormulaC16H15ClN2O4S
Molecular Weight366.83 g/mol
Exact Mass366.04
IUPAC Namemethyl 1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(ccn2S(=O)(=O)C2=CCC(C)(Cl)C=C2)c1
InChIInChI=1S/C16H15ClN2O4S/c1-16(17)6-3-13(4-7-16)24(21,22)19-8-5-11-9-12(15(20)23-2)10-18-14(11)19/h3-6,8-10H,7H2,1-2H3
InChIKeyTXJXYFUNUAKWQG-UHFFFAOYSA-N
XLogP2.84
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate
CID 141347109
methyl 1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-5-carboxylate
CID 66679244
1-[4-(cyclohexylamino)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 141383314
methyl 2-methyl-3-(4-methylphenyl)imidazo[4,5-b]pyridine-6-carboxylate
CID 164990652
methyl 4-[[5-[2-(2-hydroxy-2-methylpropyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148444
(E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
CID 140775758
1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-5-carbonyl chloride
CID 165343915
ethane;methyl 6-chloro-5-methylpyridine-3-carboxylate
CID 170617619
2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate
CID 162025946
[1-(benzenesulfonyl)-5-methoxycarbonylpyrrolo[2,3-b]pyridin-3-yl]-trifluoroboranuide
CID 89405163
methyl 1-(benzenesulfonyl)indole-6-carboxylate
CID 54598082
dimethyl 8-methylquinoline-3,6-dicarboxylate
CID 164676656

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate (CID 86706482) is methyl 1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2c(ccn2S(=O)(=O)C2=CCC(C)(Cl)C=C2)c1.
What is the InChIKey of methyl 1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is TXJXYFUNUAKWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4S/c1-16(17)6-3-13(4-7-16)24(21,22)19-8-5-11-9-12(15(20)23-2)10-18-14(11)19/h3-6,8-10H,7H2,1-2H3.
What are the key properties of methyl 1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 366.83 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 86706482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).