methyl 5-[2-(2-methyl-1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

C25H22N4O3 — CID 121240849

IUPACmethyl 5-[2-(2-methyl-1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(CC(c2ccccc2)c2c(C)[nH]c3ccccc23)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C25H22N4O3/c1-15-22(17-10-6-7-11-21(17)26-15)18(16-8-4-3-5-9-16)12-29-13-19-23(27-28-24(19)30)20(14-29)25(31)32-2/h3-11,13-14,18,26H,12H2,1-2H3,(H,28,30)
InChIKeyQTTIBODKTBVUSA-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.08
Rot. Bonds5

About methyl 5-[2-(2-methyl-1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

methyl 5-[2-(2-methyl-1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (PubChem CID 121240849) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is methyl 5-[2-(2-methyl-1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(2-methyl-1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
PubChem CID121240849
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Namemethyl 5-[2-(2-methyl-1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(CC(c2ccccc2)c2c(C)[nH]c3ccccc23)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C25H22N4O3/c1-15-22(17-10-6-7-11-21(17)26-15)18(16-8-4-3-5-9-16)12-29-13-19-23(27-28-24(19)30)20(14-29)25(31)32-2/h3-11,13-14,18,26H,12H2,1-2H3,(H,28,30)
InChIKeyQTTIBODKTBVUSA-UHFFFAOYSA-N
XLogP4.08
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[2-(2-methyl-1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate with MolForge

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Related Compounds

methyl 5-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 125124130
methyl 5-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 125124134
methyl 5-[2-(1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121240827
methyl 5-(3,3-diphenylpropyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121239609
methyl 5-[(2S)-2-(1H-indol-3-yl)-2-(2-methoxyphenyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 125123786
methyl 5-[2-(benzenesulfonyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121240786
methyl 5-(2,4-dioxo-1H-quinazolin-3-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 125433537
3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-phenylpropanoic acid
CID 128962890
methyl 5-[(3R)-3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 124878415
methyl 5-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121240785
methyl 5-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 124876542
methyl 5-[3-[1-(2-methylpropyl)benzimidazol-2-yl]propyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121240734

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(2-methyl-1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The IUPAC name of methyl 5-[2-(2-methyl-1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (CID 121240849) is methyl 5-[2-(2-methyl-1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 5-[2-(2-methyl-1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 5-[2-(2-methyl-1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is COC(=O)c1cn(CC(c2ccccc2)c2c(C)[nH]c3ccccc23)cc2c(=O)[nH]nc1-2.
What is the InChIKey of methyl 5-[2-(2-methyl-1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The InChIKey is QTTIBODKTBVUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-15-22(17-10-6-7-11-21(17)26-15)18(16-8-4-3-5-9-16)12-29-13-19-23(27-28-24(19)30)20(14-29)25(31)32-2/h3-11,13-14,18,26H,12H2,1-2H3,(H,28,30).
What are the key properties of methyl 5-[2-(2-methyl-1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
methyl 5-[2-(2-methyl-1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(2-methyl-1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 121240849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).