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

C22H21NO3 — CID 7178453

IUPAC2-(2,3-dihydroindol-1-ylmethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one
SMILESCc1ccc(COc2coc(CN3CCc4ccccc43)cc2=O)cc1
InChIInChI=1S/C22H21NO3/c1-16-6-8-17(9-7-16)14-26-22-15-25-19(12-21(22)24)13-23-11-10-18-4-2-3-5-20(18)23/h2-9,12,15H,10-11,13-14H2,1H3
InChIKeyNNEMSRQLGUOXJB-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.09
Rot. Bonds5

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

2-(2,3-dihydroindol-1-ylmethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one (PubChem CID 7178453) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-(2,3-dihydroindol-1-ylmethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(2,3-dihydroindol-1-ylmethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one
PubChem CID7178453
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name2-(2,3-dihydroindol-1-ylmethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one
SMILESCc1ccc(COc2coc(CN3CCc4ccccc43)cc2=O)cc1
InChIInChI=1S/C22H21NO3/c1-16-6-8-17(9-7-16)14-26-22-15-25-19(12-21(22)24)13-23-11-10-18-4-2-3-5-20(18)23/h2-9,12,15H,10-11,13-14H2,1H3
InChIKeyNNEMSRQLGUOXJB-UHFFFAOYSA-N
XLogP4.09
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.09
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-methylphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-(2,3-dihydroindol-1-ylmethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one (CID 7178453) is 2-(2,3-dihydroindol-1-ylmethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-(2,3-dihydroindol-1-ylmethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-(2,3-dihydroindol-1-ylmethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one is Cc1ccc(COc2coc(CN3CCc4ccccc43)cc2=O)cc1.
What is the InChIKey of 2-(2,3-dihydroindol-1-ylmethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one?
The InChIKey is NNEMSRQLGUOXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-16-6-8-17(9-7-16)14-26-22-15-25-19(12-21(22)24)13-23-11-10-18-4-2-3-5-20(18)23/h2-9,12,15H,10-11,13-14H2,1H3.
What are the key properties of 2-(2,3-dihydroindol-1-ylmethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one?
2-(2,3-dihydroindol-1-ylmethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one has a molecular weight of 347.41 g/mol, XLogP of 4.09, 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-methylphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 7178453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).