tert-butyl 2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate

C20H24FN3O4 — CID 118324224

IUPACtert-butyl 2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(=O)n1cc(NC(=O)C2CC(F)CN2C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C20H24FN3O4/c1-12(25)23-11-15(14-7-5-6-8-16(14)23)22-18(26)17-9-13(21)10-24(17)19(27)28-20(2,3)4/h5-8,11,13,17H,9-10H2,1-4H3,(H,22,26)
InChIKeyOMSZVSQKNMCCCX-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.59
Rot. Bonds2

About tert-butyl 2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 118324224) has the molecular formula C20H24FN3O4 and a molecular weight of 389.43 g/mol. Its IUPAC name is tert-butyl 2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID118324224
Molecular FormulaC20H24FN3O4
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Nametert-butyl 2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(=O)n1cc(NC(=O)C2CC(F)CN2C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C20H24FN3O4/c1-12(25)23-11-15(14-7-5-6-8-16(14)23)22-18(26)17-9-13(21)10-24(17)19(27)28-20(2,3)4/h5-8,11,13,17H,9-10H2,1-4H3,(H,22,26)
InChIKeyOMSZVSQKNMCCCX-UHFFFAOYSA-N
XLogP3.59
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 118324224) is tert-butyl 2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(=O)n1cc(NC(=O)C2CC(F)CN2C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is OMSZVSQKNMCCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4/c1-12(25)23-11-15(14-7-5-6-8-16(14)23)22-18(26)17-9-13(21)10-24(17)19(27)28-20(2,3)4/h5-8,11,13,17H,9-10H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl 2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118324224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).