2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C24H19F3N2O3 — CID 52919031

IUPAC2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C24H19F3N2O3/c1-14-18(19-10-17(25)6-7-21(19)29(14)13-23(31)32)9-15-5-8-22(30)28(11-15)12-16-3-2-4-20(26)24(16)27/h2-8,10-11H,9,12-13H2,1H3,(H,31,32)
InChIKeySUKKOSYULACECC-UHFFFAOYSA-N
MW440.42 g/mol
LogP4.25
Rot. Bonds6

About 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 52919031) has the molecular formula C24H19F3N2O3 and a molecular weight of 440.42 g/mol. Its IUPAC name is 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID52919031
Molecular FormulaC24H19F3N2O3
Molecular Weight440.42 g/mol
Exact Mass440.13
IUPAC Name2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C24H19F3N2O3/c1-14-18(19-10-17(25)6-7-21(19)29(14)13-23(31)32)9-15-5-8-22(30)28(11-15)12-16-3-2-4-20(26)24(16)27/h2-8,10-11H,9,12-13H2,1H3,(H,31,32)
InChIKeySUKKOSYULACECC-UHFFFAOYSA-N
XLogP4.25
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 52919031) is 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is SUKKOSYULACECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3/c1-14-18(19-10-17(25)6-7-21(19)29(14)13-23(31)32)9-15-5-8-22(30)28(11-15)12-16-3-2-4-20(26)24(16)27/h2-8,10-11H,9,12-13H2,1H3,(H,31,32).
What are the key properties of 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 440.42 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 52919031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).