methyl 5-[2-(6-fluoroindol-1-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

C18H15FN4O3 — CID 121239484

IUPACmethyl 5-[2-(6-fluoroindol-1-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(CCn2ccc3ccc(F)cc32)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C18H15FN4O3/c1-26-18(25)14-10-22(9-13-16(14)20-21-17(13)24)6-7-23-5-4-11-2-3-12(19)8-15(11)23/h2-5,8-10H,6-7H2,1H3,(H,21,24)
InChIKeySXSMLJOKLYMKDS-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.26
Rot. Bonds4

About methyl 5-[2-(6-fluoroindol-1-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

methyl 5-[2-(6-fluoroindol-1-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (PubChem CID 121239484) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is methyl 5-[2-(6-fluoroindol-1-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(6-fluoroindol-1-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
PubChem CID121239484
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Namemethyl 5-[2-(6-fluoroindol-1-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(CCn2ccc3ccc(F)cc32)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C18H15FN4O3/c1-26-18(25)14-10-22(9-13-16(14)20-21-17(13)24)6-7-23-5-4-11-2-3-12(19)8-15(11)23/h2-5,8-10H,6-7H2,1H3,(H,21,24)
InChIKeySXSMLJOKLYMKDS-UHFFFAOYSA-N
XLogP2.26
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(6-fluoroindol-1-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The IUPAC name of methyl 5-[2-(6-fluoroindol-1-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (CID 121239484) is methyl 5-[2-(6-fluoroindol-1-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 5-[2-(6-fluoroindol-1-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 5-[2-(6-fluoroindol-1-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is COC(=O)c1cn(CCn2ccc3ccc(F)cc32)cc2c(=O)[nH]nc1-2.
What is the InChIKey of methyl 5-[2-(6-fluoroindol-1-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The InChIKey is SXSMLJOKLYMKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3/c1-26-18(25)14-10-22(9-13-16(14)20-21-17(13)24)6-7-23-5-4-11-2-3-12(19)8-15(11)23/h2-5,8-10H,6-7H2,1H3,(H,21,24).
What are the key properties of methyl 5-[2-(6-fluoroindol-1-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
methyl 5-[2-(6-fluoroindol-1-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate has a molecular weight of 354.34 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(6-fluoroindol-1-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 121239484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).