methyl 2-[5-fluoro-3-[[1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]methyl]-2-methylindol-1-yl]acetate

C27H28FN3O4 — CID 67151068

IUPACmethyl 2-[5-fluoro-3-[[1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]methyl]-2-methylindol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(Cc2ccc(=O)n(Cc3ccc(C(C)(C)O)cc3)n2)c2cc(F)ccc21
InChIInChI=1S/C27H28FN3O4/c1-17-22(23-13-20(28)9-11-24(23)30(17)16-26(33)35-4)14-21-10-12-25(32)31(29-21)15-18-5-7-19(8-6-18)27(2,3)34/h5-13,34H,14-16H2,1-4H3
InChIKeyAKTPQYZHZIPDBE-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.69
Rot. Bonds7

About methyl 2-[5-fluoro-3-[[1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]methyl]-2-methylindol-1-yl]acetate

methyl 2-[5-fluoro-3-[[1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]methyl]-2-methylindol-1-yl]acetate (PubChem CID 67151068) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is methyl 2-[5-fluoro-3-[[1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]methyl]-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-3-[[1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]methyl]-2-methylindol-1-yl]acetate
PubChem CID67151068
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Namemethyl 2-[5-fluoro-3-[[1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]methyl]-2-methylindol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(Cc2ccc(=O)n(Cc3ccc(C(C)(C)O)cc3)n2)c2cc(F)ccc21
InChIInChI=1S/C27H28FN3O4/c1-17-22(23-13-20(28)9-11-24(23)30(17)16-26(33)35-4)14-21-10-12-25(32)31(29-21)15-18-5-7-19(8-6-18)27(2,3)34/h5-13,34H,14-16H2,1-4H3
InChIKeyAKTPQYZHZIPDBE-UHFFFAOYSA-N
XLogP3.69
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate
CID 67150862
methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-2-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate
CID 67150745
methyl 2-[5-fluoro-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate
CID 67150812
methyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-fluoro-2-methylindol-1-yl]acetate
CID 67150992
methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
CID 68761897
methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
CID 67043779
methyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate
CID 67025766
2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159539
aniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate
CID 158365819
2-[5-fluoro-3-[[1-[(2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid
CID 52919156
sodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate
CID 24743480
ethyl 2-[3-(2,3-dihydro-1,2-benzothiazol-5-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetate
CID 145445888

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-fluoro-3-[[1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]methyl]-2-methylindol-1-yl]acetate?
The IUPAC name of methyl 2-[5-fluoro-3-[[1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]methyl]-2-methylindol-1-yl]acetate (CID 67151068) is methyl 2-[5-fluoro-3-[[1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]methyl]-2-methylindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-fluoro-3-[[1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]methyl]-2-methylindol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-fluoro-3-[[1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]methyl]-2-methylindol-1-yl]acetate is COC(=O)Cn1c(C)c(Cc2ccc(=O)n(Cc3ccc(C(C)(C)O)cc3)n2)c2cc(F)ccc21.
What is the InChIKey of methyl 2-[5-fluoro-3-[[1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]methyl]-2-methylindol-1-yl]acetate?
The InChIKey is AKTPQYZHZIPDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-17-22(23-13-20(28)9-11-24(23)30(17)16-26(33)35-4)14-21-10-12-25(32)31(29-21)15-18-5-7-19(8-6-18)27(2,3)34/h5-13,34H,14-16H2,1-4H3.
What are the key properties of methyl 2-[5-fluoro-3-[[1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]methyl]-2-methylindol-1-yl]acetate?
methyl 2-[5-fluoro-3-[[1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]methyl]-2-methylindol-1-yl]acetate has a molecular weight of 477.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-fluoro-3-[[1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]methyl]-2-methylindol-1-yl]acetate is sourced from PubChem (CID 67151068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).