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

C26H24N4O4 — CID 125124130

IUPACmethyl 5-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(C[C@@H](c2ccc(OC)cc2)c2c(C)[nH]c3ccccc23)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C26H24N4O4/c1-15-23(18-6-4-5-7-22(18)27-15)19(16-8-10-17(33-2)11-9-16)12-30-13-20-24(28-29-25(20)31)21(14-30)26(32)34-3/h4-11,13-14,19,27H,12H2,1-3H3,(H,29,31)/t19-/m0/s1
InChIKeyWBRXAQZCRPJIPL-IBGZPJMESA-N
MW456.50 g/mol
LogP4.09
Rot. Bonds6

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

methyl 5-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (PubChem CID 125124130) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is methyl 5-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
PubChem CID125124130
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Namemethyl 5-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(C[C@@H](c2ccc(OC)cc2)c2c(C)[nH]c3ccccc23)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C26H24N4O4/c1-15-23(18-6-4-5-7-22(18)27-15)19(16-8-10-17(33-2)11-9-16)12-30-13-20-24(28-29-25(20)31)21(14-30)26(32)34-3/h4-11,13-14,19,27H,12H2,1-3H3,(H,29,31)/t19-/m0/s1
InChIKeyWBRXAQZCRPJIPL-IBGZPJMESA-N
XLogP4.09
TPSA102.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[2-(2-methyl-1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121240849
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-[(2S)-2-(1H-indol-3-yl)-2-(2-methoxyphenyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 125123786
methyl 5-(3,3-diphenylpropyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121239609
methyl 5-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121240785
methyl 5-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 125123562
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
methyl 5-[(3R)-3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 124878415
methyl 5-[3-[1-(2-methylpropyl)benzimidazol-2-yl]propyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121240734
3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-phenylpropanoic acid
CID 128962890

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The IUPAC name of 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) is methyl 5-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 5-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 5-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is COC(=O)c1cn(C[C@@H](c2ccc(OC)cc2)c2c(C)[nH]c3ccccc23)cc2c(=O)[nH]nc1-2.
What is the InChIKey of methyl 5-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The InChIKey is WBRXAQZCRPJIPL-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24N4O4/c1-15-23(18-6-4-5-7-22(18)27-15)19(16-8-10-17(33-2)11-9-16)12-30-13-20-24(28-29-25(20)31)21(14-30)26(32)34-3/h4-11,13-14,19,27H,12H2,1-3H3,(H,29,31)/t19-/m0/s1.
What are the key properties of methyl 5-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
methyl 5-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 125124130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).