[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] 4-fluorobenzenesulfonate

C19H20FN3O3S — CID 11101187

IUPAC[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] 4-fluorobenzenesulfonate
SMILESCN1CCC(c2c[nH]c3ccc(OS(=O)(=O)c4ccc(F)cc4)nc23)CC1
InChIInChI=1S/C19H20FN3O3S/c1-23-10-8-13(9-11-23)16-12-21-17-6-7-18(22-19(16)17)26-27(24,25)15-4-2-14(20)3-5-15/h2-7,12-13,21H,8-11H2,1H3
InChIKeyFKLMZYPETBQBHD-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.28
Rot. Bonds4

About [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] 4-fluorobenzenesulfonate

[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] 4-fluorobenzenesulfonate (PubChem CID 11101187) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] 4-fluorobenzenesulfonate
PubChem CID11101187
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Name[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] 4-fluorobenzenesulfonate
SMILESCN1CCC(c2c[nH]c3ccc(OS(=O)(=O)c4ccc(F)cc4)nc23)CC1
InChIInChI=1S/C19H20FN3O3S/c1-23-10-8-13(9-11-23)16-12-21-17-6-7-18(22-19(16)17)26-27(24,25)15-4-2-14(20)3-5-15/h2-7,12-13,21H,8-11H2,1H3
InChIKeyFKLMZYPETBQBHD-UHFFFAOYSA-N
XLogP3.28
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] 4-fluorobenzenesulfonate 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

4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzenesulfonamide
CID 11760896
3,4-difluoro-N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
CID 19601483
4-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
CID 19601454
1-ethyl-3-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea
CID 11808793
N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pentanamide
CID 10925076
4-fluoro-N-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
CID 10959868
2-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
CID 11035452
1-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-prop-2-enylurea
CID 19601509
[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl] 4-fluorobenzenesulfinate
CID 142158688
6-fluoro-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-1H-benzimidazole
CID 12041811
3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole
CID 113087436
1-fluoro-1-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-3-phenylurea
CID 174406878

Frequently Asked Questions

What is the IUPAC name of [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] 4-fluorobenzenesulfonate (CID 11101187) is [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] 4-fluorobenzenesulfonate is CN1CCC(c2c[nH]c3ccc(OS(=O)(=O)c4ccc(F)cc4)nc23)CC1.
What is the InChIKey of [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] 4-fluorobenzenesulfonate?
The InChIKey is FKLMZYPETBQBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-23-10-8-13(9-11-23)16-12-21-17-6-7-18(22-19(16)17)26-27(24,25)15-4-2-14(20)3-5-15/h2-7,12-13,21H,8-11H2,1H3.
What are the key properties of [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] 4-fluorobenzenesulfonate?
[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] 4-fluorobenzenesulfonate has a molecular weight of 389.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 11101187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).