tert-butyl 6-chloro-1-(2-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C19H19ClN2O4S — CID 172752088

IUPACtert-butyl 6-chloro-1-(2-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2ccc(Cl)nc2n1-c1ccccc1S(C)(=O)=O
InChIInChI=1S/C19H19ClN2O4S/c1-19(2,3)26-18(23)14-11-12-9-10-16(20)21-17(12)22(14)13-7-5-6-8-15(13)27(4,24)25/h5-11H,1-4H3
InChIKeyKMWVQCYZJRZNQE-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.04
Rot. Bonds3

About tert-butyl 6-chloro-1-(2-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carboxylate

tert-butyl 6-chloro-1-(2-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172752088) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is tert-butyl 6-chloro-1-(2-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-1-(2-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID172752088
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Nametert-butyl 6-chloro-1-(2-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2ccc(Cl)nc2n1-c1ccccc1S(C)(=O)=O
InChIInChI=1S/C19H19ClN2O4S/c1-19(2,3)26-18(23)14-11-12-9-10-16(20)21-17(12)22(14)13-7-5-6-8-15(13)27(4,24)25/h5-11H,1-4H3
InChIKeyKMWVQCYZJRZNQE-UHFFFAOYSA-N
XLogP4.04
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-chloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172793144
tert-butyl 6-chloro-1-[2-(difluoromethyl)-3-methylphenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172845909
tert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172798309
tert-butyl 1-(2-methylphenyl)-6-[(1-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172796555
tert-butyl 6-chloropyridine-2-carboxylate
CID 53217451
tert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 142408790
tert-butyl 3-chloronaphthalene-2-carboxylate
CID 133063668
tert-butyl 6-chloro-2-ethylpyridine-3-carboxylate
CID 166815331
tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate
CID 163250780
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
tert-butyl N-[6-chloro-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176774464
tert-butyl 4-chloroquinoline-2-carboxylate
CID 63839515

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-1-(2-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-chloro-1-(2-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172752088) is tert-butyl 6-chloro-1-(2-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-1-(2-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-1-(2-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carboxylate is CC(C)(C)OC(=O)c1cc2ccc(Cl)nc2n1-c1ccccc1S(C)(=O)=O.
What is the InChIKey of tert-butyl 6-chloro-1-(2-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is KMWVQCYZJRZNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-19(2,3)26-18(23)14-11-12-9-10-16(20)21-17(12)22(14)13-7-5-6-8-15(13)27(4,24)25/h5-11H,1-4H3.
What are the key properties of tert-butyl 6-chloro-1-(2-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
tert-butyl 6-chloro-1-(2-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 406.89 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-1-(2-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172752088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).