5-ethoxycarbonyl-3-[2-fluoro-3-[propyl(sulfino)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine

C20H20FN3O5S — CID 91354616

IUPAC5-ethoxycarbonyl-3-[2-fluoro-3-[propyl(sulfino)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCCN(c1cccc(C(=O)c2c[nH]c3ncc(C(=O)OCC)cc23)c1F)S(=O)O
InChIInChI=1S/C20H20FN3O5S/c1-3-8-24(30(27)28)16-7-5-6-13(17(16)21)18(25)15-11-23-19-14(15)9-12(10-22-19)20(26)29-4-2/h5-7,9-11H,3-4,8H2,1-2H3,(H,22,23)(H,27,28)
InChIKeyOKLYGJRXTORHGA-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.46
Rot. Bonds8

About 5-ethoxycarbonyl-3-[2-fluoro-3-[propyl(sulfino)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine

5-ethoxycarbonyl-3-[2-fluoro-3-[propyl(sulfino)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 91354616) has the molecular formula C20H20FN3O5S and a molecular weight of 433.46 g/mol. Its IUPAC name is 5-ethoxycarbonyl-3-[2-fluoro-3-[propyl(sulfino)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-ethoxycarbonyl-3-[2-fluoro-3-[propyl(sulfino)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID91354616
Molecular FormulaC20H20FN3O5S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name5-ethoxycarbonyl-3-[2-fluoro-3-[propyl(sulfino)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCCN(c1cccc(C(=O)c2c[nH]c3ncc(C(=O)OCC)cc23)c1F)S(=O)O
InChIInChI=1S/C20H20FN3O5S/c1-3-8-24(30(27)28)16-7-5-6-13(17(16)21)18(25)15-11-23-19-14(15)9-12(10-22-19)20(26)29-4-2/h5-7,9-11H,3-4,8H2,1-2H3,(H,22,23)(H,27,28)
InChIKeyOKLYGJRXTORHGA-UHFFFAOYSA-N
XLogP3.46
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzamide
CID 68752286
5-(3-carboxyphenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 90932588
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]butane-1-sulfinamide
CID 143384551
3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 91404875
[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone
CID 58086573
5-(4-acetamidophenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 90751588
4-[3-[2,4-difluoro-3-[propyl(sulfo)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
CID 174213089
ethyl 5-hydroxyquinoline-3-carboxylate
CID 135618214
4-fluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzamide
CID 68753226
3-(5-ethoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorobenzamide
CID 68669544
N-[2-fluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide
CID 142402683
ethyl 3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 70331599

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-3-[2-fluoro-3-[propyl(sulfino)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-ethoxycarbonyl-3-[2-fluoro-3-[propyl(sulfino)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 91354616) is 5-ethoxycarbonyl-3-[2-fluoro-3-[propyl(sulfino)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-ethoxycarbonyl-3-[2-fluoro-3-[propyl(sulfino)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-ethoxycarbonyl-3-[2-fluoro-3-[propyl(sulfino)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine is CCCN(c1cccc(C(=O)c2c[nH]c3ncc(C(=O)OCC)cc23)c1F)S(=O)O.
What is the InChIKey of 5-ethoxycarbonyl-3-[2-fluoro-3-[propyl(sulfino)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is OKLYGJRXTORHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S/c1-3-8-24(30(27)28)16-7-5-6-13(17(16)21)18(25)15-11-23-19-14(15)9-12(10-22-19)20(26)29-4-2/h5-7,9-11H,3-4,8H2,1-2H3,(H,22,23)(H,27,28).
What are the key properties of 5-ethoxycarbonyl-3-[2-fluoro-3-[propyl(sulfino)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
5-ethoxycarbonyl-3-[2-fluoro-3-[propyl(sulfino)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 433.46 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-3-[2-fluoro-3-[propyl(sulfino)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 91354616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).