methyl 4-[[6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate

C24H23NO5 — CID 16822793

IUPACmethyl 4-[[6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2coc(CN3c4ccccc4CC3C)cc2=O)cc1
InChIInChI=1S/C24H23NO5/c1-16-11-19-5-3-4-6-21(19)25(16)13-20-12-22(26)23(15-29-20)30-14-17-7-9-18(10-8-17)24(27)28-2/h3-10,12,15-16H,11,13-14H2,1-2H3
InChIKeyUFJKTDMNKXWAFY-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.96
Rot. Bonds6

About methyl 4-[[6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate

methyl 4-[[6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate (PubChem CID 16822793) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 4-[[6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
PubChem CID16822793
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Namemethyl 4-[[6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2coc(CN3c4ccccc4CC3C)cc2=O)cc1
InChIInChI=1S/C24H23NO5/c1-16-11-19-5-3-4-6-21(19)25(16)13-20-12-22(26)23(15-29-20)30-14-17-7-9-18(10-8-17)24(27)28-2/h3-10,12,15-16H,11,13-14H2,1-2H3
InChIKeyUFJKTDMNKXWAFY-UHFFFAOYSA-N
XLogP3.96
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate (CID 16822793) is methyl 4-[[6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate is COC(=O)c1ccc(COc2coc(CN3c4ccccc4CC3C)cc2=O)cc1.
What is the InChIKey of methyl 4-[[6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate?
The InChIKey is UFJKTDMNKXWAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c1-16-11-19-5-3-4-6-21(19)25(16)13-20-12-22(26)23(15-29-20)30-14-17-7-9-18(10-8-17)24(27)28-2/h3-10,12,15-16H,11,13-14H2,1-2H3.
What are the key properties of methyl 4-[[6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate?
methyl 4-[[6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate has a molecular weight of 405.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate is sourced from PubChem (CID 16822793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).