ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate

C18H12F2N2O3 — CID 58437226

IUPACethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3cc(F)c(F)cc32)cc1O
InChIInChI=1S/C18H12F2N2O3/c1-2-25-18(24)12-4-3-11(5-17(12)23)22-9-10(8-21)13-6-14(19)15(20)7-16(13)22/h3-7,9,23H,2H2,1H3
InChIKeyWUUXXGCMCNMGJM-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.66
Rot. Bonds3

About ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate

ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate (PubChem CID 58437226) has the molecular formula C18H12F2N2O3 and a molecular weight of 342.30 g/mol. Its IUPAC name is ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate
PubChem CID58437226
Molecular FormulaC18H12F2N2O3
Molecular Weight342.30 g/mol
Exact Mass342.08
IUPAC Nameethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3cc(F)c(F)cc32)cc1O
InChIInChI=1S/C18H12F2N2O3/c1-2-25-18(24)12-4-3-11(5-17(12)23)22-9-10(8-21)13-6-14(19)15(20)7-16(13)22/h3-7,9,23H,2H2,1H3
InChIKeyWUUXXGCMCNMGJM-UHFFFAOYSA-N
XLogP3.66
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid
CID 58437302
methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate
CID 145493914
ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate
CID 59224858
4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid
CID 25020793
4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid
CID 58437294
ethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate
CID 58437453
4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid
CID 58437488
ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437255
ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate
CID 145493874
4-(3-cyanoindol-1-yl)-2-hydroxybenzamide
CID 141458608
ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate
CID 86639602
ethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate
CID 58437251

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate?
The IUPAC name of ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate (CID 58437226) is ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate.
What is the SMILES notation for ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate?
The canonical SMILES for ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate is CCOC(=O)c1ccc(-n2cc(C#N)c3cc(F)c(F)cc32)cc1O.
What is the InChIKey of ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate?
The InChIKey is WUUXXGCMCNMGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O3/c1-2-25-18(24)12-4-3-11(5-17(12)23)22-9-10(8-21)13-6-14(19)15(20)7-16(13)22/h3-7,9,23H,2H2,1H3.
What are the key properties of ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate?
ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate has a molecular weight of 342.30 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate is sourced from PubChem (CID 58437226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).