propan-2-yl 6-[(E)-N-tert-butylsulfinyl-C-methylcarbonimidoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C17H22FN3O3S — CID 166561214

IUPACpropan-2-yl 6-[(E)-N-tert-butylsulfinyl-C-methylcarbonimidoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESC/C(=N\S(=O)C(C)(C)C)c1nc2[nH]c(C(=O)OC(C)C)cc2cc1F
InChIInChI=1S/C17H22FN3O3S/c1-9(2)24-16(22)13-8-11-7-12(18)14(20-15(11)19-13)10(3)21-25(23)17(4,5)6/h7-9H,1-6H3,(H,19,20)/b21-10+
InChIKeyRJZROYOIGMWDJY-UFFVCSGVSA-N
MW367.45 g/mol
LogP3.54
Rot. Bonds4

About propan-2-yl 6-[(E)-N-tert-butylsulfinyl-C-methylcarbonimidoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

propan-2-yl 6-[(E)-N-tert-butylsulfinyl-C-methylcarbonimidoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 166561214) has the molecular formula C17H22FN3O3S and a molecular weight of 367.45 g/mol. Its IUPAC name is propan-2-yl 6-[(E)-N-tert-butylsulfinyl-C-methylcarbonimidoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-[(E)-N-tert-butylsulfinyl-C-methylcarbonimidoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID166561214
Molecular FormulaC17H22FN3O3S
Molecular Weight367.45 g/mol
Exact Mass367.14
IUPAC Namepropan-2-yl 6-[(E)-N-tert-butylsulfinyl-C-methylcarbonimidoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESC/C(=N\S(=O)C(C)(C)C)c1nc2[nH]c(C(=O)OC(C)C)cc2cc1F
InChIInChI=1S/C17H22FN3O3S/c1-9(2)24-16(22)13-8-11-7-12(18)14(20-15(11)19-13)10(3)21-25(23)17(4,5)6/h7-9H,1-6H3,(H,19,20)/b21-10+
InChIKeyRJZROYOIGMWDJY-UFFVCSGVSA-N
XLogP3.54
TPSA84.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze propan-2-yl 6-[(E)-N-tert-butylsulfinyl-C-methylcarbonimidoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(NE,R)-N-[1-(6-bromo-3-fluoro-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 89095383
propan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate
CID 133061244
N-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-4-fluorophenyl]-2,2,2-trifluoroacetamide
CID 154043890
propan-2-yl 3-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate
CID 70885158
propan-2-yl 2-fluoro-1H-imidazole-5-carboxylate
CID 139436709
(NZ,R)-N-[1-(2,3-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 90373303
propan-2-yl 1H-pyrrolo[2,3-c]pyridine-2-carboxylate
CID 135395771
(NZ,R)-N-[1-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 140802799
N-[1-(5-fluoropyrimidin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide
CID 139462983
propan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate
CID 112725038
N-[1-(5-bromo-3-fluorothiophen-2-yl)ethylidene]-2-methylpropane-2-sulfinamide
CID 123908069
N-[1-(3-bromo-2,6-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 86715733

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[(E)-N-tert-butylsulfinyl-C-methylcarbonimidoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 6-[(E)-N-tert-butylsulfinyl-C-methylcarbonimidoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 166561214) is propan-2-yl 6-[(E)-N-tert-butylsulfinyl-C-methylcarbonimidoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 6-[(E)-N-tert-butylsulfinyl-C-methylcarbonimidoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 6-[(E)-N-tert-butylsulfinyl-C-methylcarbonimidoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is C/C(=N\S(=O)C(C)(C)C)c1nc2[nH]c(C(=O)OC(C)C)cc2cc1F.
What is the InChIKey of propan-2-yl 6-[(E)-N-tert-butylsulfinyl-C-methylcarbonimidoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is RJZROYOIGMWDJY-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H22FN3O3S/c1-9(2)24-16(22)13-8-11-7-12(18)14(20-15(11)19-13)10(3)21-25(23)17(4,5)6/h7-9H,1-6H3,(H,19,20)/b21-10+.
What are the key properties of propan-2-yl 6-[(E)-N-tert-butylsulfinyl-C-methylcarbonimidoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
propan-2-yl 6-[(E)-N-tert-butylsulfinyl-C-methylcarbonimidoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[(E)-N-tert-butylsulfinyl-C-methylcarbonimidoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 166561214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).