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

C24H19ClF2N2O3 — CID 52919414

IUPAC2-[5-chloro-3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C24H19ClF2N2O3/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)
InChIKeyZGTSDIXTMVJARN-UHFFFAOYSA-N
MW456.88 g/mol
LogP4.77
Rot. Bonds6

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

2-[5-chloro-3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid (PubChem CID 52919414) has the molecular formula C24H19ClF2N2O3 and a molecular weight of 456.88 g/mol. Its IUPAC name is 2-[5-chloro-3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid
PubChem CID52919414
Molecular FormulaC24H19ClF2N2O3
Molecular Weight456.88 g/mol
Exact Mass456.11
IUPAC Name2-[5-chloro-3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C24H19ClF2N2O3/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)
InChIKeyZGTSDIXTMVJARN-UHFFFAOYSA-N
XLogP4.77
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 54.77
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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Related Compounds

2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 52919031
2-[5-fluoro-3-[[1-[(2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid
CID 52919156
methyl 2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate
CID 67150927
methyl 2-[5-fluoro-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate
CID 67150812
tert-butyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetate
CID 67150867
2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
CID 67159554
2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159539
2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159574
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid
CID 165351742
2-[5-chloro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid
CID 52919793
2-[5-chloro-3-[3-[(2,5-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
CID 52919674
2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 138662338

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid (CID 52919414) is 2-[5-chloro-3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid is Cc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(Cl)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-chloro-3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid?
The InChIKey is ZGTSDIXTMVJARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N2O3/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-[5-chloro-3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid?
2-[5-chloro-3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid has a molecular weight of 456.88 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 52919414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).