ethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate

C17H16FN3O2 — CID 150448868

IUPACethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate
SMILESCCOC(=O)c1cc(N)cc(F)c1-c1ccc2cnn(C)c2c1
InChIInChI=1S/C17H16FN3O2/c1-3-23-17(22)13-7-12(19)8-14(18)16(13)10-4-5-11-9-20-21(2)15(11)6-10/h4-9H,3,19H2,1-2H3
InChIKeyHNIWSVRVZRYKLZ-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.14
Rot. Bonds3

About ethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate

ethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate (PubChem CID 150448868) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is ethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate
PubChem CID150448868
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Nameethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate
SMILESCCOC(=O)c1cc(N)cc(F)c1-c1ccc2cnn(C)c2c1
InChIInChI=1S/C17H16FN3O2/c1-3-23-17(22)13-7-12(19)8-14(18)16(13)10-4-5-11-9-20-21(2)15(11)6-10/h4-9H,3,19H2,1-2H3
InChIKeyHNIWSVRVZRYKLZ-UHFFFAOYSA-N
XLogP3.14
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate
CID 162427005
ethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate
CID 167343175
tert-butyl 4-fluoro-3-(1-methylindazol-6-yl)benzoate
CID 175890325
ethyl 5-(2-amino-4,6-dimethylpyrimidin-5-yl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 176643568
ethyl 5-amino-2-[6-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate
CID 162426978
ethyl 2-(1-methylindazol-5-yl)-2-oxoacetate
CID 86700316
ethyl 5-amino-3-chloro-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate
CID 167343176
ethyl 5-amino-3-fluoropyridine-2-carboxylate
CID 119005075
ethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate
CID 55189985
ethyl 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate
CID 150137502
nitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate
CID 175516395
1-(6-fluoro-1-methylindazol-5-yl)ethanone
CID 83877961

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate?
The IUPAC name of ethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate (CID 150448868) is ethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate.
What is the SMILES notation for ethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate?
The canonical SMILES for ethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate is CCOC(=O)c1cc(N)cc(F)c1-c1ccc2cnn(C)c2c1.
What is the InChIKey of ethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate?
The InChIKey is HNIWSVRVZRYKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-3-23-17(22)13-7-12(19)8-14(18)16(13)10-4-5-11-9-20-21(2)15(11)6-10/h4-9H,3,19H2,1-2H3.
What are the key properties of ethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate?
ethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate has a molecular weight of 313.33 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate is sourced from PubChem (CID 150448868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).