ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylate

C20H19FN2O3 — CID 59797388

IUPACethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c(/C=C/c3cccc(F)c3)nn2C)c1OC
InChIInChI=1S/C20H19FN2O3/c1-4-26-20(24)15-9-11-17-18(19(15)25-3)16(22-23(17)2)10-8-13-6-5-7-14(21)12-13/h5-12H,4H2,1-3H3/b10-8+
InChIKeySUMBSHRRUOPLLN-CSKARUKUSA-N
MW354.38 g/mol
LogP4.07
Rot. Bonds5

About ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylate

ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylate (PubChem CID 59797388) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylate
PubChem CID59797388
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Nameethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c(/C=C/c3cccc(F)c3)nn2C)c1OC
InChIInChI=1S/C20H19FN2O3/c1-4-26-20(24)15-9-11-17-18(19(15)25-3)16(22-23(17)2)10-8-13-6-5-7-14(21)12-13/h5-12H,4H2,1-3H3/b10-8+
InChIKeySUMBSHRRUOPLLN-CSKARUKUSA-N
XLogP4.07
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylate?
The IUPAC name of ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylate (CID 59797388) is ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylate is CCOC(=O)c1ccc2c(c(/C=C/c3cccc(F)c3)nn2C)c1OC.
What is the InChIKey of ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylate?
The InChIKey is SUMBSHRRUOPLLN-CSKARUKUSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-4-26-20(24)15-9-11-17-18(19(15)25-3)16(22-23(17)2)10-8-13-6-5-7-14(21)12-13/h5-12H,4H2,1-3H3/b10-8+.
What are the key properties of ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylate?
ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylate has a molecular weight of 354.38 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylate is sourced from PubChem (CID 59797388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).