tert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate

C21H21FN2O3 — CID 142704845

IUPACtert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(=O)CCc2ccc(F)cc2)c2ccncc21
InChIInChI=1S/C21H21FN2O3/c1-21(2,3)27-20(26)24-13-17(16-10-11-23-12-18(16)24)19(25)9-6-14-4-7-15(22)8-5-14/h4-5,7-8,10-13H,6,9H2,1-3H3
InChIKeyFIFVJSQCJIBBQT-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.77
Rot. Bonds4

About tert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 142704845) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is tert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID142704845
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Nametert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(=O)CCc2ccc(F)cc2)c2ccncc21
InChIInChI=1S/C21H21FN2O3/c1-21(2,3)27-20(26)24-13-17(16-10-11-23-12-18(16)24)19(25)9-6-14-4-7-15(22)8-5-14/h4-5,7-8,10-13H,6,9H2,1-3H3
InChIKeyFIFVJSQCJIBBQT-UHFFFAOYSA-N
XLogP4.77
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate (CID 142704845) is tert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(=O)CCc2ccc(F)cc2)c2ccncc21.
What is the InChIKey of tert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is FIFVJSQCJIBBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-21(2,3)27-20(26)24-13-17(16-10-11-23-12-18(16)24)19(25)9-6-14-4-7-15(22)8-5-14/h4-5,7-8,10-13H,6,9H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 368.41 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 142704845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).