methyl 2-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate

C28H21N3O4 — CID 20999235

IUPACmethyl 2-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)c2c[nH]c3ccccc23)c1=O
InChIInChI=1S/C28H21N3O4/c1-35-28(34)25-24(18-10-4-2-5-11-18)26(19-12-6-3-7-13-19)30-31(27(25)33)17-23(32)21-16-29-22-15-9-8-14-20(21)22/h2-16,29H,17H2,1H3
InChIKeyGKAZAUZPYPZCOA-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.73
Rot. Bonds6

About methyl 2-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate

methyl 2-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate (PubChem CID 20999235) has the molecular formula C28H21N3O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is methyl 2-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
PubChem CID20999235
Molecular FormulaC28H21N3O4
Molecular Weight463.49 g/mol
Exact Mass463.15
IUPAC Namemethyl 2-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)c2c[nH]c3ccccc23)c1=O
InChIInChI=1S/C28H21N3O4/c1-35-28(34)25-24(18-10-4-2-5-11-18)26(19-12-6-3-7-13-19)30-31(27(25)33)17-23(32)21-16-29-22-15-9-8-14-20(21)22/h2-16,29H,17H2,1H3
InChIKeyGKAZAUZPYPZCOA-UHFFFAOYSA-N
XLogP4.73
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate with MolForge

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Related Compounds

methyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731852
methyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
CID 20999232
ethyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731874
ethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
CID 20999278
3-[2-(1H-indol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714437
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
ethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
CID 20999291
methyl 3-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate
CID 110655289
(5S)-3-[2-(1H-indol-3-yl)-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2580074
2-ethyl-N-(3-methoxypropyl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108790743
1-(1H-indol-3-yl)-2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]ethanone
CID 1175397
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(1H-indol-3-yl)ethanone
CID 18100353

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate?
The IUPAC name of methyl 2-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate (CID 20999235) is methyl 2-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate?
The canonical SMILES for methyl 2-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate is COC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)c2c[nH]c3ccccc23)c1=O.
What is the InChIKey of methyl 2-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate?
The InChIKey is GKAZAUZPYPZCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O4/c1-35-28(34)25-24(18-10-4-2-5-11-18)26(19-12-6-3-7-13-19)30-31(27(25)33)17-23(32)21-16-29-22-15-9-8-14-20(21)22/h2-16,29H,17H2,1H3.
What are the key properties of methyl 2-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate?
methyl 2-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate has a molecular weight of 463.49 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate is sourced from PubChem (CID 20999235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).