(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide

C19H24FN3O2 — CID 140583622

IUPAC(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC[C@@H](/C=C/C(=O)N1CCc2ccccc21)NC(=O)[C@@H]1CC(F)CN1
InChIInChI=1S/C19H24FN3O2/c1-2-15(22-19(25)16-11-14(20)12-21-16)7-8-18(24)23-10-9-13-5-3-4-6-17(13)23/h3-8,14-16,21H,2,9-12H2,1H3,(H,22,25)/b8-7+/t14?,15-,16-/m0/s1
InChIKeyOHJONXYDUFMZGG-JFECKLEMSA-N
MW345.42 g/mol
LogP1.73
Rot. Bonds5

About (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide

(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 140583622) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID140583622
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC[C@@H](/C=C/C(=O)N1CCc2ccccc21)NC(=O)[C@@H]1CC(F)CN1
InChIInChI=1S/C19H24FN3O2/c1-2-15(22-19(25)16-11-14(20)12-21-16)7-8-18(24)23-10-9-13-5-3-4-6-17(13)23/h3-8,14-16,21H,2,9-12H2,1H3,(H,22,25)/b8-7+/t14?,15-,16-/m0/s1
InChIKeyOHJONXYDUFMZGG-JFECKLEMSA-N
XLogP1.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide (CID 140583622) is (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide is CC[C@@H](/C=C/C(=O)N1CCc2ccccc21)NC(=O)[C@@H]1CC(F)CN1.
What is the InChIKey of (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is OHJONXYDUFMZGG-JFECKLEMSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-2-15(22-19(25)16-11-14(20)12-21-16)7-8-18(24)23-10-9-13-5-3-4-6-17(13)23/h3-8,14-16,21H,2,9-12H2,1H3,(H,22,25)/b8-7+/t14?,15-,16-/m0/s1.
What are the key properties of (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide?
(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 140583622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).