methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methoxyindazole-3-carboxylate

C17H14ClFN2O3 — CID 66888172

IUPACmethyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methoxyindazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(Cl)cc2F)c2cc(OC)ccc12
InChIInChI=1S/C17H14ClFN2O3/c1-23-12-5-6-13-15(8-12)21(20-16(13)17(22)24-2)9-10-3-4-11(18)7-14(10)19/h3-8H,9H2,1-2H3
InChIKeyDOGCDZAZHNQWRI-UHFFFAOYSA-N
MW348.76 g/mol
LogP3.67
Rot. Bonds4

About methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methoxyindazole-3-carboxylate

methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methoxyindazole-3-carboxylate (PubChem CID 66888172) has the molecular formula C17H14ClFN2O3 and a molecular weight of 348.76 g/mol. Its IUPAC name is methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methoxyindazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methoxyindazole-3-carboxylate
PubChem CID66888172
Molecular FormulaC17H14ClFN2O3
Molecular Weight348.76 g/mol
Exact Mass348.07
IUPAC Namemethyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methoxyindazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(Cl)cc2F)c2cc(OC)ccc12
InChIInChI=1S/C17H14ClFN2O3/c1-23-12-5-6-13-15(8-12)21(20-16(13)17(22)24-2)9-10-3-4-11(18)7-14(10)19/h3-8H,9H2,1-2H3
InChIKeyDOGCDZAZHNQWRI-UHFFFAOYSA-N
XLogP3.67
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.76
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methoxyindazole-3-carboxylate?
The IUPAC name of methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methoxyindazole-3-carboxylate (CID 66888172) is methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methoxyindazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methoxyindazole-3-carboxylate?
The canonical SMILES for methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methoxyindazole-3-carboxylate is COC(=O)c1nn(Cc2ccc(Cl)cc2F)c2cc(OC)ccc12.
What is the InChIKey of methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methoxyindazole-3-carboxylate?
The InChIKey is DOGCDZAZHNQWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O3/c1-23-12-5-6-13-15(8-12)21(20-16(13)17(22)24-2)9-10-3-4-11(18)7-14(10)19/h3-8H,9H2,1-2H3.
What are the key properties of methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methoxyindazole-3-carboxylate?
methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methoxyindazole-3-carboxylate has a molecular weight of 348.76 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methoxyindazole-3-carboxylate is sourced from PubChem (CID 66888172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).