(3S)-1-(5-fluoro-1H-indol-2-yl)-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]butan-1-one

C19H16F4N2O2 — CID 158457756

IUPAC(3S)-1-(5-fluoro-1H-indol-2-yl)-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]butan-1-one
SMILESC[C@@H](CC(=O)c1cc2cc(F)ccc2[nH]1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C19H16F4N2O2/c1-11(15-5-3-14(9-24-15)27-10-19(21,22)23)6-18(26)17-8-12-7-13(20)2-4-16(12)25-17/h2-5,7-9,11,25H,6,10H2,1H3/t11-/m0/s1
InChIKeyHETZWBPCVRCKPQ-NSHDSACASA-N
MW380.34 g/mol
LogP5.02
Rot. Bonds6

About (3S)-1-(5-fluoro-1H-indol-2-yl)-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]butan-1-one

(3S)-1-(5-fluoro-1H-indol-2-yl)-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]butan-1-one (PubChem CID 158457756) has the molecular formula C19H16F4N2O2 and a molecular weight of 380.34 g/mol. Its IUPAC name is (3S)-1-(5-fluoro-1H-indol-2-yl)-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]butan-1-one.

Molecular Properties

Compound Name(3S)-1-(5-fluoro-1H-indol-2-yl)-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]butan-1-one
PubChem CID158457756
Molecular FormulaC19H16F4N2O2
Molecular Weight380.34 g/mol
Exact Mass380.11
IUPAC Name(3S)-1-(5-fluoro-1H-indol-2-yl)-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]butan-1-one
SMILESC[C@@H](CC(=O)c1cc2cc(F)ccc2[nH]1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C19H16F4N2O2/c1-11(15-5-3-14(9-24-15)27-10-19(21,22)23)6-18(26)17-8-12-7-13(20)2-4-16(12)25-17/h2-5,7-9,11,25H,6,10H2,1H3/t11-/m0/s1
InChIKeyHETZWBPCVRCKPQ-NSHDSACASA-N
XLogP5.02
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.34
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-fluoro-1H-indol-2-yl)-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]butan-1-one?
The IUPAC name of (3S)-1-(5-fluoro-1H-indol-2-yl)-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]butan-1-one (CID 158457756) is (3S)-1-(5-fluoro-1H-indol-2-yl)-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]butan-1-one.
What is the SMILES notation for (3S)-1-(5-fluoro-1H-indol-2-yl)-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]butan-1-one?
The canonical SMILES for (3S)-1-(5-fluoro-1H-indol-2-yl)-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]butan-1-one is C[C@@H](CC(=O)c1cc2cc(F)ccc2[nH]1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of (3S)-1-(5-fluoro-1H-indol-2-yl)-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]butan-1-one?
The InChIKey is HETZWBPCVRCKPQ-NSHDSACASA-N. The full InChI is InChI=1S/C19H16F4N2O2/c1-11(15-5-3-14(9-24-15)27-10-19(21,22)23)6-18(26)17-8-12-7-13(20)2-4-16(12)25-17/h2-5,7-9,11,25H,6,10H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-1-(5-fluoro-1H-indol-2-yl)-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]butan-1-one?
(3S)-1-(5-fluoro-1H-indol-2-yl)-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]butan-1-one has a molecular weight of 380.34 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-fluoro-1H-indol-2-yl)-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]butan-1-one is sourced from PubChem (CID 158457756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).