2-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide;2-(4-fluorophenoxy)-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-1-(4-methoxyphenyl)indole-3-carbonitrile

C80H55BrF3N9O8 — CID 172971897

IUPAC2-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide;2-(4-fluorophenoxy)-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-1-(4-methoxyphenyl)indole-3-carbonitrile
SMILESCOc1ccc(-n2c(Br)c(C#N)c3ccccc32)cc1.COc1ccc(-n2c(Oc3ccc(F)cc3)c(C#N)c3ccccc32)cc1.N#Cc1c(Oc2ccc(F)cc2)n(-c2ccc(O)cc2)c2ccccc12.N/C(=N\O)c1c(Oc2ccc(F)cc2)n(-c2ccc(O)cc2)c2ccccc12
InChIInChI=1S/C22H15FN2O2.C21H16FN3O3.C21H13FN2O2.C16H11BrN2O/c1-26-17-12-8-16(9-13-17)25-21-5-3-2-4-19(21)20(14-24)22(25)27-18-10-6-15(23)7-11-18;22-13-5-11-16(12-6-13)28-21-19(20(23)24-27)17-3-1-2-4-18(17)25(21)14-7-9-15(26)10-8-14;22-14-5-11-17(12-6-14)26-21-19(13-23)18-3-1-2-4-20(18)24(21)15-7-9-16(25)10-8-15;1-20-12-8-6-11(7-9-12)19-15-5-3-2-4-13(15)14(10-18)16(19)17/h2-13H,1H3;1-12,26-27H,(H2,23,24);1-12,25H;2-9H,1H3
InChIKeyKHYWGDBPTCVSGN-UHFFFAOYSA-N
MW1407.27 g/mol
LogP19.22
Rot. Bonds13

About 2-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide;2-(4-fluorophenoxy)-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-1-(4-methoxyphenyl)indole-3-carbonitrile

2-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide;2-(4-fluorophenoxy)-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-1-(4-methoxyphenyl)indole-3-carbonitrile (PubChem CID 172971897) has the molecular formula C80H55BrF3N9O8 and a molecular weight of 1407.27 g/mol. Its IUPAC name is 2-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide;2-(4-fluorophenoxy)-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-1-(4-methoxyphenyl)indole-3-carbonitrile.

Molecular Properties

Compound Name2-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide;2-(4-fluorophenoxy)-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-1-(4-methoxyphenyl)indole-3-carbonitrile
PubChem CID172971897
Molecular FormulaC80H55BrF3N9O8
Molecular Weight1407.27 g/mol
Exact Mass1405.33
IUPAC Name2-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide;2-(4-fluorophenoxy)-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-1-(4-methoxyphenyl)indole-3-carbonitrile
SMILESCOc1ccc(-n2c(Br)c(C#N)c3ccccc32)cc1.COc1ccc(-n2c(Oc3ccc(F)cc3)c(C#N)c3ccccc32)cc1.N#Cc1c(Oc2ccc(F)cc2)n(-c2ccc(O)cc2)c2ccccc12.N/C(=N\O)c1c(Oc2ccc(F)cc2)n(-c2ccc(O)cc2)c2ccccc12
InChIInChI=1S/C22H15FN2O2.C21H16FN3O3.C21H13FN2O2.C16H11BrN2O/c1-26-17-12-8-16(9-13-17)25-21-5-3-2-4-19(21)20(14-24)22(25)27-18-10-6-15(23)7-11-18;22-13-5-11-16(12-6-13)28-21-19(20(23)24-27)17-3-1-2-4-18(17)25(21)14-7-9-15(26)10-8-14;22-14-5-11-17(12-6-14)26-21-19(13-23)18-3-1-2-4-20(18)24(21)15-7-9-16(25)10-8-15;1-20-12-8-6-11(7-9-12)19-15-5-3-2-4-13(15)14(10-18)16(19)17/h2-13H,1H3;1-12,26-27H,(H2,23,24);1-12,25H;2-9H,1H3
InChIKeyKHYWGDBPTCVSGN-UHFFFAOYSA-N
XLogP19.22
TPSA236.31 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001407.27
LogP ≤ 519.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide;2-(4-fluorophenoxy)-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-1-(4-methoxyphenyl)indole-3-carbonitrile with MolForge

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Related Compounds

4-[3-amino-2-(4-fluorophenoxy)indol-1-yl]phenol
CID 70964746
2-bromo-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(dimethylamino)-1-(4-hydroxyphenyl)indole-3-carbonitrile
CID 159785226
2-bromo-1-(4-methoxyphenyl)indol-3-amine
CID 70910020
1-(4-hydroxyphenyl)-2-phenylindole-3-carbonitrile;1-(4-hydroxyphenyl)-2-phenylindole-3-carboxamide;methanol
CID 161179292
2-bromo-4-fluoro-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-bromo-4-fluoro-1-(4-methoxyphenyl)indole-3-carbonitrile;4-fluoro-1-(4-methoxyphenyl)indole;4-fluoro-1-(4-methoxyphenyl)indole-3-carbonitrile;4-fluoro-1-(4-methoxyphenyl)indole-3-carboxamide
CID 162002955
2-amino-1-(4-fluorophenyl)-5-hydroxyindole-3-carbonitrile
CID 156877289
2-[(Z)-but-1-enyl]-1-(4-methoxyphenyl)indole-3-carbonitrile
CID 58378218
9-[4-(4-methoxyphenyl)phenyl]carbazole
CID 58905910
9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]carbazole
CID 102501800
2-fluoro-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxyindole-3-carboximidamide
CID 145028312
1-(4-methoxyphenyl)-2-methylindole-3-carboxylic acid
CID 172684717
4-bromo-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 139230707

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide;2-(4-fluorophenoxy)-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-1-(4-methoxyphenyl)indole-3-carbonitrile?
The IUPAC name of 2-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide;2-(4-fluorophenoxy)-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-1-(4-methoxyphenyl)indole-3-carbonitrile (CID 172971897) is 2-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide;2-(4-fluorophenoxy)-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-1-(4-methoxyphenyl)indole-3-carbonitrile.
What is the SMILES notation for 2-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide;2-(4-fluorophenoxy)-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-1-(4-methoxyphenyl)indole-3-carbonitrile?
The canonical SMILES for 2-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide;2-(4-fluorophenoxy)-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-1-(4-methoxyphenyl)indole-3-carbonitrile is COc1ccc(-n2c(Br)c(C#N)c3ccccc32)cc1.COc1ccc(-n2c(Oc3ccc(F)cc3)c(C#N)c3ccccc32)cc1.N#Cc1c(Oc2ccc(F)cc2)n(-c2ccc(O)cc2)c2ccccc12.N/C(=N\O)c1c(Oc2ccc(F)cc2)n(-c2ccc(O)cc2)c2ccccc12.
What is the InChIKey of 2-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide;2-(4-fluorophenoxy)-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-1-(4-methoxyphenyl)indole-3-carbonitrile?
The InChIKey is KHYWGDBPTCVSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O2.C21H16FN3O3.C21H13FN2O2.C16H11BrN2O/c1-26-17-12-8-16(9-13-17)25-21-5-3-2-4-19(21)20(14-24)22(25)27-18-10-6-15(23)7-11-18;22-13-5-11-16(12-6-13)28-21-19(20(23)24-27)17-3-1-2-4-18(17)25(21)14-7-9-15(26)10-8-14;22-14-5-11-17(12-6-14)26-21-19(13-23)18-3-1-2-4-20(18)24(21)15-7-9-16(25)10-8-15;1-20-12-8-6-11(7-9-12)19-15-5-3-2-4-13(15)14(10-18)16(19)17/h2-13H,1H3;1-12,26-27H,(H2,23,24);1-12,25H;2-9H,1H3.
What are the key properties of 2-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide;2-(4-fluorophenoxy)-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-1-(4-methoxyphenyl)indole-3-carbonitrile?
2-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide;2-(4-fluorophenoxy)-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-1-(4-methoxyphenyl)indole-3-carbonitrile has a molecular weight of 1407.27 g/mol, XLogP of 19.22, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide;2-(4-fluorophenoxy)-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-1-(4-methoxyphenyl)indole-3-carbonitrile is sourced from PubChem (CID 172971897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).