[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone

C15H14F4N2O3 — CID 128988322

IUPAC[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C15H14F4N2O3/c16-9-4-10(7-22)21(6-9)14(23)13-3-8-1-2-11(5-12(8)20-13)24-15(17,18)19/h1-3,5,9-10,20,22H,4,6-7H2/t9-,10-/m0/s1
InChIKeySMQVFDMWRSBGCG-UWVGGRQHSA-N
MW346.28 g/mol
LogP2.61
Rot. Bonds3

About [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone

[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone (PubChem CID 128988322) has the molecular formula C15H14F4N2O3 and a molecular weight of 346.28 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
PubChem CID128988322
Molecular FormulaC15H14F4N2O3
Molecular Weight346.28 g/mol
Exact Mass346.09
IUPAC Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C15H14F4N2O3/c16-9-4-10(7-22)21(6-9)14(23)13-3-8-1-2-11(5-12(8)20-13)24-15(17,18)19/h1-3,5,9-10,20,22H,4,6-7H2/t9-,10-/m0/s1
InChIKeySMQVFDMWRSBGCG-UWVGGRQHSA-N
XLogP2.61
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone?
The IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone (CID 128988322) is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone?
The canonical SMILES for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone is O=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone?
The InChIKey is SMQVFDMWRSBGCG-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H14F4N2O3/c16-9-4-10(7-22)21(6-9)14(23)13-3-8-1-2-11(5-12(8)20-13)24-15(17,18)19/h1-3,5,9-10,20,22H,4,6-7H2/t9-,10-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone?
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone has a molecular weight of 346.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone is sourced from PubChem (CID 128988322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).