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

C23H23NO3 — CID 7541783

IUPAC2-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5-[(2-methylphenyl)methoxy]pyran-4-one
SMILESCc1ccccc1COc1coc(CN2c3ccccc3C[C@@H]2C)cc1=O
InChIInChI=1S/C23H23NO3/c1-16-7-3-4-9-19(16)14-27-23-15-26-20(12-22(23)25)13-24-17(2)11-18-8-5-6-10-21(18)24/h3-10,12,15,17H,11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyNBVQJOKUUGQVMF-KRWDZBQOSA-N
MW361.44 g/mol
LogP4.48
Rot. Bonds5

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

2-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5-[(2-methylphenyl)methoxy]pyran-4-one (PubChem CID 7541783) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5-[(2-methylphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5-[(2-methylphenyl)methoxy]pyran-4-one
PubChem CID7541783
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name2-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5-[(2-methylphenyl)methoxy]pyran-4-one
SMILESCc1ccccc1COc1coc(CN2c3ccccc3C[C@@H]2C)cc1=O
InChIInChI=1S/C23H23NO3/c1-16-7-3-4-9-19(16)14-27-23-15-26-20(12-22(23)25)13-24-17(2)11-18-8-5-6-10-21(18)24/h3-10,12,15,17H,11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyNBVQJOKUUGQVMF-KRWDZBQOSA-N
XLogP4.48
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5-[(2-methylphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5-[(2-methylphenyl)methoxy]pyran-4-one (CID 7541783) is 2-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5-[(2-methylphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5-[(2-methylphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5-[(2-methylphenyl)methoxy]pyran-4-one is Cc1ccccc1COc1coc(CN2c3ccccc3C[C@@H]2C)cc1=O.
What is the InChIKey of 2-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5-[(2-methylphenyl)methoxy]pyran-4-one?
The InChIKey is NBVQJOKUUGQVMF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23NO3/c1-16-7-3-4-9-19(16)14-27-23-15-26-20(12-22(23)25)13-24-17(2)11-18-8-5-6-10-21(18)24/h3-10,12,15,17H,11,13-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5-[(2-methylphenyl)methoxy]pyran-4-one?
2-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5-[(2-methylphenyl)methoxy]pyran-4-one has a molecular weight of 361.44 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5-[(2-methylphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 7541783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).