ethyl 4-(5-fluoro-2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxylate

C33H44FN3O6Si — CID 140704182

IUPACethyl 4-(5-fluoro-2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C2=CCN(C(=O)OC(C)(C)C)CC2)n(COCC[Si](C)(C)C)c2nccc(-c3cc(F)ccc3OC)c12
InChIInChI=1S/C33H44FN3O6Si/c1-9-42-31(38)28-27-24(25-20-23(34)10-11-26(25)40-5)12-15-35-30(27)37(21-41-18-19-44(6,7)8)29(28)22-13-16-36(17-14-22)32(39)43-33(2,3)4/h10-13,15,20H,9,14,16-19,21H2,1-8H3
InChIKeyZJMNQEZUKRFRLH-UHFFFAOYSA-N
MW625.81 g/mol
LogP7.36
Rot. Bonds10

About ethyl 4-(5-fluoro-2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxylate

ethyl 4-(5-fluoro-2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 140704182) has the molecular formula C33H44FN3O6Si and a molecular weight of 625.81 g/mol. Its IUPAC name is ethyl 4-(5-fluoro-2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-fluoro-2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID140704182
Molecular FormulaC33H44FN3O6Si
Molecular Weight625.81 g/mol
Exact Mass625.30
IUPAC Nameethyl 4-(5-fluoro-2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C2=CCN(C(=O)OC(C)(C)C)CC2)n(COCC[Si](C)(C)C)c2nccc(-c3cc(F)ccc3OC)c12
InChIInChI=1S/C33H44FN3O6Si/c1-9-42-31(38)28-27-24(25-20-23(34)10-11-26(25)40-5)12-15-35-30(27)37(21-41-18-19-44(6,7)8)29(28)22-13-16-36(17-14-22)32(39)43-33(2,3)4/h10-13,15,20H,9,14,16-19,21H2,1-8H3
InChIKeyZJMNQEZUKRFRLH-UHFFFAOYSA-N
XLogP7.36
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-(5-fluoro-2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-fluoro-2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(5-fluoro-2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (CID 140704182) is ethyl 4-(5-fluoro-2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-fluoro-2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(5-fluoro-2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is CCOC(=O)c1c(C2=CCN(C(=O)OC(C)(C)C)CC2)n(COCC[Si](C)(C)C)c2nccc(-c3cc(F)ccc3OC)c12.
What is the InChIKey of ethyl 4-(5-fluoro-2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is ZJMNQEZUKRFRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FN3O6Si/c1-9-42-31(38)28-27-24(25-20-23(34)10-11-26(25)40-5)12-15-35-30(27)37(21-41-18-19-44(6,7)8)29(28)22-13-16-36(17-14-22)32(39)43-33(2,3)4/h10-13,15,20H,9,14,16-19,21H2,1-8H3.
What are the key properties of ethyl 4-(5-fluoro-2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
ethyl 4-(5-fluoro-2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 625.81 g/mol, XLogP of 7.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-fluoro-2-methoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 140704182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).