methyl 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate

C25H22F2N2O3 — CID 67150927

IUPACmethyl 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2ccccc21
InChIInChI=1S/C25H22F2N2O3/c1-16-20(19-7-3-4-9-22(19)29(16)15-24(31)32-2)12-17-10-11-23(30)28(13-17)14-18-6-5-8-21(26)25(18)27/h3-11,13H,12,14-15H2,1-2H3
InChIKeySLUSFOKPLQGOPZ-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.20
Rot. Bonds6

About methyl 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate

methyl 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate (PubChem CID 67150927) has the molecular formula C25H22F2N2O3 and a molecular weight of 436.46 g/mol. Its IUPAC name is methyl 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate
PubChem CID67150927
Molecular FormulaC25H22F2N2O3
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Namemethyl 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2ccccc21
InChIInChI=1S/C25H22F2N2O3/c1-16-20(19-7-3-4-9-22(19)29(16)15-24(31)32-2)12-17-10-11-23(30)28(13-17)14-18-6-5-8-21(26)25(18)27/h3-11,13H,12,14-15H2,1-2H3
InChIKeySLUSFOKPLQGOPZ-UHFFFAOYSA-N
XLogP4.20
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate (CID 67150927) is methyl 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate is COC(=O)Cn1c(C)c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2ccccc21.
What is the InChIKey of methyl 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate?
The InChIKey is SLUSFOKPLQGOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O3/c1-16-20(19-7-3-4-9-22(19)29(16)15-24(31)32-2)12-17-10-11-23(30)28(13-17)14-18-6-5-8-21(26)25(18)27/h3-11,13H,12,14-15H2,1-2H3.
What are the key properties of methyl 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate?
methyl 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate has a molecular weight of 436.46 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate is sourced from PubChem (CID 67150927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).