4-(6-chloro-3-cyano-5-hydroxyindol-1-yl)-2-ethylbenzoic acid;4-[6-chloro-3-cyano-5-(trifluoromethylsulfonyloxy)indol-1-yl]benzoic acid

C35H21Cl2F3N4O8S — CID 157259996

IUPAC4-(6-chloro-3-cyano-5-hydroxyindol-1-yl)-2-ethylbenzoic acid;4-[6-chloro-3-cyano-5-(trifluoromethylsulfonyloxy)indol-1-yl]benzoic acid
SMILESCCc1cc(-n2cc(C#N)c3cc(O)c(Cl)cc32)ccc1C(=O)O.N#Cc1cn(-c2ccc(C(=O)O)cc2)c2cc(Cl)c(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C18H13ClN2O3.C17H8ClF3N2O5S/c1-2-10-5-12(3-4-13(10)18(23)24)21-9-11(8-20)14-6-17(22)15(19)7-16(14)21;18-13-6-14-12(5-15(13)28-29(26,27)17(19,20)21)10(7-22)8-23(14)11-3-1-9(2-4-11)16(24)25/h3-7,9,22H,2H2,1H3,(H,23,24);1-6,8H,(H,24,25)
InChIKeyAXIOBEWDNZJLNN-UHFFFAOYSA-N
MW785.54 g/mol
LogP8.20
Rot. Bonds7

About 4-(6-chloro-3-cyano-5-hydroxyindol-1-yl)-2-ethylbenzoic acid;4-[6-chloro-3-cyano-5-(trifluoromethylsulfonyloxy)indol-1-yl]benzoic acid

4-(6-chloro-3-cyano-5-hydroxyindol-1-yl)-2-ethylbenzoic acid;4-[6-chloro-3-cyano-5-(trifluoromethylsulfonyloxy)indol-1-yl]benzoic acid (PubChem CID 157259996) has the molecular formula C35H21Cl2F3N4O8S and a molecular weight of 785.54 g/mol. Its IUPAC name is 4-(6-chloro-3-cyano-5-hydroxyindol-1-yl)-2-ethylbenzoic acid;4-[6-chloro-3-cyano-5-(trifluoromethylsulfonyloxy)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-(6-chloro-3-cyano-5-hydroxyindol-1-yl)-2-ethylbenzoic acid;4-[6-chloro-3-cyano-5-(trifluoromethylsulfonyloxy)indol-1-yl]benzoic acid
PubChem CID157259996
Molecular FormulaC35H21Cl2F3N4O8S
Molecular Weight785.54 g/mol
Exact Mass784.04
IUPAC Name4-(6-chloro-3-cyano-5-hydroxyindol-1-yl)-2-ethylbenzoic acid;4-[6-chloro-3-cyano-5-(trifluoromethylsulfonyloxy)indol-1-yl]benzoic acid
SMILESCCc1cc(-n2cc(C#N)c3cc(O)c(Cl)cc32)ccc1C(=O)O.N#Cc1cn(-c2ccc(C(=O)O)cc2)c2cc(Cl)c(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C18H13ClN2O3.C17H8ClF3N2O5S/c1-2-10-5-12(3-4-13(10)18(23)24)21-9-11(8-20)14-6-17(22)15(19)7-16(14)21;18-13-6-14-12(5-15(13)28-29(26,27)17(19,20)21)10(7-22)8-23(14)11-3-1-9(2-4-11)16(24)25/h3-7,9,22H,2H2,1H3,(H,23,24);1-6,8H,(H,24,25)
InChIKeyAXIOBEWDNZJLNN-UHFFFAOYSA-N
XLogP8.20
TPSA195.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.54
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate
CID 86639602
4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid
CID 58437294
4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid
CID 58437488
4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid
CID 58437302
4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid
CID 25020793
ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate
CID 58437226
4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid
CID 58437516
4-(3-cyanoindol-1-yl)-2-hydroxybenzoic acid
CID 58437243
4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid
CID 58437404
4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid
CID 58437505
4-(4-cyano-2-methylthieno[2,3-b]pyrrol-6-yl)-2-hydroxybenzoic acid
CID 71532209
ethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate
CID 58437453

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-cyano-5-hydroxyindol-1-yl)-2-ethylbenzoic acid;4-[6-chloro-3-cyano-5-(trifluoromethylsulfonyloxy)indol-1-yl]benzoic acid?
The IUPAC name of 4-(6-chloro-3-cyano-5-hydroxyindol-1-yl)-2-ethylbenzoic acid;4-[6-chloro-3-cyano-5-(trifluoromethylsulfonyloxy)indol-1-yl]benzoic acid (CID 157259996) is 4-(6-chloro-3-cyano-5-hydroxyindol-1-yl)-2-ethylbenzoic acid;4-[6-chloro-3-cyano-5-(trifluoromethylsulfonyloxy)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-(6-chloro-3-cyano-5-hydroxyindol-1-yl)-2-ethylbenzoic acid;4-[6-chloro-3-cyano-5-(trifluoromethylsulfonyloxy)indol-1-yl]benzoic acid?
The canonical SMILES for 4-(6-chloro-3-cyano-5-hydroxyindol-1-yl)-2-ethylbenzoic acid;4-[6-chloro-3-cyano-5-(trifluoromethylsulfonyloxy)indol-1-yl]benzoic acid is CCc1cc(-n2cc(C#N)c3cc(O)c(Cl)cc32)ccc1C(=O)O.N#Cc1cn(-c2ccc(C(=O)O)cc2)c2cc(Cl)c(OS(=O)(=O)C(F)(F)F)cc12.
What is the InChIKey of 4-(6-chloro-3-cyano-5-hydroxyindol-1-yl)-2-ethylbenzoic acid;4-[6-chloro-3-cyano-5-(trifluoromethylsulfonyloxy)indol-1-yl]benzoic acid?
The InChIKey is AXIOBEWDNZJLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3.C17H8ClF3N2O5S/c1-2-10-5-12(3-4-13(10)18(23)24)21-9-11(8-20)14-6-17(22)15(19)7-16(14)21;18-13-6-14-12(5-15(13)28-29(26,27)17(19,20)21)10(7-22)8-23(14)11-3-1-9(2-4-11)16(24)25/h3-7,9,22H,2H2,1H3,(H,23,24);1-6,8H,(H,24,25).
What are the key properties of 4-(6-chloro-3-cyano-5-hydroxyindol-1-yl)-2-ethylbenzoic acid;4-[6-chloro-3-cyano-5-(trifluoromethylsulfonyloxy)indol-1-yl]benzoic acid?
4-(6-chloro-3-cyano-5-hydroxyindol-1-yl)-2-ethylbenzoic acid;4-[6-chloro-3-cyano-5-(trifluoromethylsulfonyloxy)indol-1-yl]benzoic acid has a molecular weight of 785.54 g/mol, XLogP of 8.20, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-cyano-5-hydroxyindol-1-yl)-2-ethylbenzoic acid;4-[6-chloro-3-cyano-5-(trifluoromethylsulfonyloxy)indol-1-yl]benzoic acid is sourced from PubChem (CID 157259996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).