2,2,2-trifluoroethyl 1-(3-methoxybenzoyl)indazole-3-carboxylate

C18H13F3N2O4 — CID 56663154

IUPAC2,2,2-trifluoroethyl 1-(3-methoxybenzoyl)indazole-3-carboxylate
SMILESCOc1cccc(C(=O)n2nc(C(=O)OCC(F)(F)F)c3ccccc32)c1
InChIInChI=1S/C18H13F3N2O4/c1-26-12-6-4-5-11(9-12)16(24)23-14-8-3-2-7-13(14)15(22-23)17(25)27-10-18(19,20)21/h2-9H,10H2,1H3
InChIKeyBPNSXRJQOQZUBV-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.45
Rot. Bonds4

About 2,2,2-trifluoroethyl 1-(3-methoxybenzoyl)indazole-3-carboxylate

2,2,2-trifluoroethyl 1-(3-methoxybenzoyl)indazole-3-carboxylate (PubChem CID 56663154) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 1-(3-methoxybenzoyl)indazole-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 1-(3-methoxybenzoyl)indazole-3-carboxylate
PubChem CID56663154
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name2,2,2-trifluoroethyl 1-(3-methoxybenzoyl)indazole-3-carboxylate
SMILESCOc1cccc(C(=O)n2nc(C(=O)OCC(F)(F)F)c3ccccc32)c1
InChIInChI=1S/C18H13F3N2O4/c1-26-12-6-4-5-11(9-12)16(24)23-14-8-3-2-7-13(14)15(22-23)17(25)27-10-18(19,20)21/h2-9H,10H2,1H3
InChIKeyBPNSXRJQOQZUBV-UHFFFAOYSA-N
XLogP3.45
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-((4-methoxyphenyl)methyl)-1H-indazole-3-carboxylate
CID 17859014
Ethyl 1-benzoylindazole-3-carboxylate
CID 12689316
Ethyl 4-[1-[(3-methoxyphenyl)methyl]indazol-3-yl]benzoate
CID 44451651
Ethyl 4-[1-(furan-2-yl)indazol-3-yl]benzoate
CID 44451897
Methyl 1-benzoylindazole-3-carboxylate
CID 53357861
Methyl 1-(3-methylbenzoyl)indazole-3-carboxylate
CID 53357862
Propan-2-yl 1-benzoylindazole-3-carboxylate
CID 53357863
2,2,2-Trifluoroethyl 1-benzoylindazole-3-carboxylate
CID 53357864
Ethyl 1-butanoylindazole-3-carboxylate
CID 53357865
Propyl 1-benzoylindazole-3-carboxylate
CID 56659693
Propyl 1-(3-methylbenzoyl)indazole-3-carboxylate
CID 56659694
Propan-2-yl 1-(3-methylbenzoyl)indazole-3-carboxylate
CID 56659695

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 1-(3-methoxybenzoyl)indazole-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 1-(3-methoxybenzoyl)indazole-3-carboxylate (CID 56663154) is 2,2,2-trifluoroethyl 1-(3-methoxybenzoyl)indazole-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 1-(3-methoxybenzoyl)indazole-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 1-(3-methoxybenzoyl)indazole-3-carboxylate is COc1cccc(C(=O)n2nc(C(=O)OCC(F)(F)F)c3ccccc32)c1.
What is the InChIKey of 2,2,2-trifluoroethyl 1-(3-methoxybenzoyl)indazole-3-carboxylate?
The InChIKey is BPNSXRJQOQZUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c1-26-12-6-4-5-11(9-12)16(24)23-14-8-3-2-7-13(14)15(22-23)17(25)27-10-18(19,20)21/h2-9H,10H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 1-(3-methoxybenzoyl)indazole-3-carboxylate?
2,2,2-trifluoroethyl 1-(3-methoxybenzoyl)indazole-3-carboxylate has a molecular weight of 378.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 1-(3-methoxybenzoyl)indazole-3-carboxylate is sourced from PubChem (CID 56663154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).