ethyl 5-fluoro-1-[(1-methylindazol-5-yl)methyl]-4-oxoquinoline-3-carboxylate

C21H18FN3O3 — CID 58398110

IUPACethyl 5-fluoro-1-[(1-methylindazol-5-yl)methyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3c(cnn3C)c2)c2cccc(F)c2c1=O
InChIInChI=1S/C21H18FN3O3/c1-3-28-21(27)15-12-25(18-6-4-5-16(22)19(18)20(15)26)11-13-7-8-17-14(9-13)10-23-24(17)2/h4-10,12H,3,11H2,1-2H3
InChIKeyLCZCQTBKQXCFFG-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.25
Rot. Bonds4

About ethyl 5-fluoro-1-[(1-methylindazol-5-yl)methyl]-4-oxoquinoline-3-carboxylate

ethyl 5-fluoro-1-[(1-methylindazol-5-yl)methyl]-4-oxoquinoline-3-carboxylate (PubChem CID 58398110) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is ethyl 5-fluoro-1-[(1-methylindazol-5-yl)methyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-1-[(1-methylindazol-5-yl)methyl]-4-oxoquinoline-3-carboxylate
PubChem CID58398110
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Nameethyl 5-fluoro-1-[(1-methylindazol-5-yl)methyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3c(cnn3C)c2)c2cccc(F)c2c1=O
InChIInChI=1S/C21H18FN3O3/c1-3-28-21(27)15-12-25(18-6-4-5-16(22)19(18)20(15)26)11-13-7-8-17-14(9-13)10-23-24(17)2/h4-10,12H,3,11H2,1-2H3
InChIKeyLCZCQTBKQXCFFG-UHFFFAOYSA-N
XLogP3.25
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-1-[(1-methylindazol-5-yl)methyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 5-fluoro-1-[(1-methylindazol-5-yl)methyl]-4-oxoquinoline-3-carboxylate (CID 58398110) is ethyl 5-fluoro-1-[(1-methylindazol-5-yl)methyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-1-[(1-methylindazol-5-yl)methyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 5-fluoro-1-[(1-methylindazol-5-yl)methyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccc3c(cnn3C)c2)c2cccc(F)c2c1=O.
What is the InChIKey of ethyl 5-fluoro-1-[(1-methylindazol-5-yl)methyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is LCZCQTBKQXCFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-3-28-21(27)15-12-25(18-6-4-5-16(22)19(18)20(15)26)11-13-7-8-17-14(9-13)10-23-24(17)2/h4-10,12H,3,11H2,1-2H3.
What are the key properties of ethyl 5-fluoro-1-[(1-methylindazol-5-yl)methyl]-4-oxoquinoline-3-carboxylate?
ethyl 5-fluoro-1-[(1-methylindazol-5-yl)methyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 379.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-1-[(1-methylindazol-5-yl)methyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 58398110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).