2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one

C22H18F3NO3 — CID 7541840

IUPAC2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
SMILESO=c1cc(CN2CCc3ccccc32)occ1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO3/c23-22(24,25)17-7-5-15(6-8-17)13-29-21-14-28-18(11-20(21)27)12-26-10-9-16-3-1-2-4-19(16)26/h1-8,11,14H,9-10,12-13H2
InChIKeyMMXJWFYREIDQFW-UHFFFAOYSA-N
MW401.38 g/mol
LogP4.80
Rot. Bonds5

About 2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one

2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one (PubChem CID 7541840) has the molecular formula C22H18F3NO3 and a molecular weight of 401.38 g/mol. Its IUPAC name is 2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
PubChem CID7541840
Molecular FormulaC22H18F3NO3
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
SMILESO=c1cc(CN2CCc3ccccc32)occ1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO3/c23-22(24,25)17-7-5-15(6-8-17)13-29-21-14-28-18(11-20(21)27)12-26-10-9-16-3-1-2-4-19(16)26/h1-8,11,14H,9-10,12-13H2
InChIKeyMMXJWFYREIDQFW-UHFFFAOYSA-N
XLogP4.80
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
The IUPAC name of 2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one (CID 7541840) is 2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one.
What is the SMILES notation for 2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
The canonical SMILES for 2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one is O=c1cc(CN2CCc3ccccc32)occ1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
The InChIKey is MMXJWFYREIDQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3/c23-22(24,25)17-7-5-15(6-8-17)13-29-21-14-28-18(11-20(21)27)12-26-10-9-16-3-1-2-4-19(16)26/h1-8,11,14H,9-10,12-13H2.
What are the key properties of 2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one has a molecular weight of 401.38 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one is sourced from PubChem (CID 7541840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).