methyl 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[3,2-b]pyridin-3-yl]acetate

C26H36FN3O5SSi — CID 135061313

IUPACmethyl 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[3,2-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cc1cn(C[C@@H](CCO[Si](C)(C)C(C)(C)C)NS(=O)(=O)c2ccc(F)cc2)c2cccnc12
InChIInChI=1S/C26H36FN3O5SSi/c1-26(2,3)37(5,6)35-15-13-21(29-36(32,33)22-11-9-20(27)10-12-22)18-30-17-19(16-24(31)34-4)25-23(30)8-7-14-28-25/h7-12,14,17,21,29H,13,15-16,18H2,1-6H3/t21-/m1/s1
InChIKeyKAKPSDXECRLMCO-OAQYLSRUSA-N
MW549.74 g/mol
LogP4.65
Rot. Bonds11

About methyl 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[3,2-b]pyridin-3-yl]acetate

methyl 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[3,2-b]pyridin-3-yl]acetate (PubChem CID 135061313) has the molecular formula C26H36FN3O5SSi and a molecular weight of 549.74 g/mol. Its IUPAC name is methyl 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[3,2-b]pyridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[3,2-b]pyridin-3-yl]acetate
PubChem CID135061313
Molecular FormulaC26H36FN3O5SSi
Molecular Weight549.74 g/mol
Exact Mass549.21
IUPAC Namemethyl 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[3,2-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cc1cn(C[C@@H](CCO[Si](C)(C)C(C)(C)C)NS(=O)(=O)c2ccc(F)cc2)c2cccnc12
InChIInChI=1S/C26H36FN3O5SSi/c1-26(2,3)37(5,6)35-15-13-21(29-36(32,33)22-11-9-20(27)10-12-22)18-30-17-19(16-24(31)34-4)25-23(30)8-7-14-28-25/h7-12,14,17,21,29H,13,15-16,18H2,1-6H3/t21-/m1/s1
InChIKeyKAKPSDXECRLMCO-OAQYLSRUSA-N
XLogP4.65
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.74
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[3,2-b]pyridin-3-yl]acetate 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

2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid
CID 67319384
methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate
CID 86655914
methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]indol-3-yl]acetate
CID 58399165
methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyanilino)pentanoate
CID 11783543
(2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-N-quinolin-8-ylbutanamide
CID 134160194
methyl 2-[2-chloro-8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate
CID 135061789
tert-butyl-dimethyl-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy]silane
CID 11453175
methyl 2-[3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetate
CID 91437114
N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylbutan-2-yl]-3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 140879261
methyl 2-[3-(4-fluorophenyl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridin-1-yl]acetate
CID 25101812
3-[(2-bromo-3-pyridinyl)oxy]butoxy-tert-butyl-dimethylsilane
CID 174191494
methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate
CID 139616966

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[3,2-b]pyridin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[3,2-b]pyridin-3-yl]acetate (CID 135061313) is methyl 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[3,2-b]pyridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[3,2-b]pyridin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[3,2-b]pyridin-3-yl]acetate is COC(=O)Cc1cn(C[C@@H](CCO[Si](C)(C)C(C)(C)C)NS(=O)(=O)c2ccc(F)cc2)c2cccnc12.
What is the InChIKey of methyl 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[3,2-b]pyridin-3-yl]acetate?
The InChIKey is KAKPSDXECRLMCO-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H36FN3O5SSi/c1-26(2,3)37(5,6)35-15-13-21(29-36(32,33)22-11-9-20(27)10-12-22)18-30-17-19(16-24(31)34-4)25-23(30)8-7-14-28-25/h7-12,14,17,21,29H,13,15-16,18H2,1-6H3/t21-/m1/s1.
What are the key properties of methyl 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[3,2-b]pyridin-3-yl]acetate?
methyl 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[3,2-b]pyridin-3-yl]acetate has a molecular weight of 549.74 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[3,2-b]pyridin-3-yl]acetate is sourced from PubChem (CID 135061313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).