5-cyano-7-(4-cyanophenyl)-1H-indole-2-carboxamide;5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;5-fluoro-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide

C50H32F5N9O4 — CID 160745304

IUPAC5-cyano-7-(4-cyanophenyl)-1H-indole-2-carboxamide;5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;5-fluoro-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide
SMILESCc1c(C(N)=O)[nH]c2c(-c3ccc(F)cc3)cc(F)cc12.N#Cc1cc(-c2ccc(OC(F)(F)F)cc2)c2[nH]c(C(N)=O)cc2c1.N#Cc1ccc(-c2cc(C#N)cc3cc(C(N)=O)[nH]c23)cc1
InChIInChI=1S/C17H10F3N3O2.C17H10N4O.C16H12F2N2O/c18-17(19,20)25-12-3-1-10(2-4-12)13-6-9(8-21)5-11-7-14(16(22)24)23-15(11)13;18-8-10-1-3-12(4-2-10)14-6-11(9-19)5-13-7-15(17(20)22)21-16(13)14;1-8-12-6-11(18)7-13(9-2-4-10(17)5-3-9)15(12)20-14(8)16(19)21/h1-7,23H,(H2,22,24);1-7,21H,(H2,20,22);2-7,20H,1H3,(H2,19,21)
InChIKeyRWCUKNDEJSMZJF-UHFFFAOYSA-N
MW917.86 g/mol
LogP9.90
Rot. Bonds7

About 5-cyano-7-(4-cyanophenyl)-1H-indole-2-carboxamide;5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;5-fluoro-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide

5-cyano-7-(4-cyanophenyl)-1H-indole-2-carboxamide;5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;5-fluoro-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide (PubChem CID 160745304) has the molecular formula C50H32F5N9O4 and a molecular weight of 917.86 g/mol. Its IUPAC name is 5-cyano-7-(4-cyanophenyl)-1H-indole-2-carboxamide;5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;5-fluoro-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-7-(4-cyanophenyl)-1H-indole-2-carboxamide;5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;5-fluoro-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide
PubChem CID160745304
Molecular FormulaC50H32F5N9O4
Molecular Weight917.86 g/mol
Exact Mass917.25
IUPAC Name5-cyano-7-(4-cyanophenyl)-1H-indole-2-carboxamide;5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;5-fluoro-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide
SMILESCc1c(C(N)=O)[nH]c2c(-c3ccc(F)cc3)cc(F)cc12.N#Cc1cc(-c2ccc(OC(F)(F)F)cc2)c2[nH]c(C(N)=O)cc2c1.N#Cc1ccc(-c2cc(C#N)cc3cc(C(N)=O)[nH]c23)cc1
InChIInChI=1S/C17H10F3N3O2.C17H10N4O.C16H12F2N2O/c18-17(19,20)25-12-3-1-10(2-4-12)13-6-9(8-21)5-11-7-14(16(22)24)23-15(11)13;18-8-10-1-3-12(4-2-10)14-6-11(9-19)5-13-7-15(17(20)22)21-16(13)14;1-8-12-6-11(18)7-13(9-2-4-10(17)5-3-9)15(12)20-14(8)16(19)21/h1-7,23H,(H2,22,24);1-7,21H,(H2,20,22);2-7,20H,1H3,(H2,19,21)
InChIKeyRWCUKNDEJSMZJF-UHFFFAOYSA-N
XLogP9.90
TPSA257.24 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.86
LogP ≤ 59.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide
CID 117955401
5-Cyano-3-methyl-7-[4-(trifluoromethoxy)-phenyl]-1H-indole-2-carboxamide
CID 117955603
5-cyano-N-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide
CID 117955619
5-(cyanomethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide
CID 117955622
N-tert-butyl-5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-1-[2-(tert-butylamino)-2-oxoethyl]indole-2-carboxamide;N-tert-butyl-2-[1-[2-(tert-butylamino)-2-oxoethyl]-3-cyano-2-[4-(trifluoromethoxy)phenyl]indol-5-yl]-2-methylpropanamide
CID 145507199
N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide
CID 145731016
5-chloro-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-chloro-7-(2,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-chloro-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide
CID 157289193
5-chloro-7-(4-cyanophenyl)-1,3-dimethylindole-2-carboxamide;5-chloro-7-(2,4-dichlorophenyl)-3-methyl-1H-indole-2-carboxamide;5-chloro-1,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]indole-2-carboxamide
CID 158116455
4-[4-(4-dibenzofuran-4-yl-N-(3-dibenzofuran-4-ylphenyl)anilino)phenyl]benzonitrile;3-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-fluorophenyl)phenyl]aniline;3-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-[4-(trifluoromethyl)phenyl]phenyl]aniline;N-(4-dibenzofuran-2-ylphenyl)-3-(9-phenylcarbazol-3-yl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 158479101
7-(2,4-difluorophenyl)-5-fluoro-3-methyl-1H-indole-2-carboxamide;5-fluoro-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide
CID 159326193
7-(4-cyanophenyl)-5-fluoro-3-methyl-1H-indole-2-carboxamide;7-(2,4-difluorophenyl)-5-fluoro-3-methyl-1H-indole-2-carboxamide;5-fluoro-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide
CID 159845539
5-cyano-7-(4-cyanophenyl)-1,3-dimethylindole-2-carboxamide;5-cyano-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]indole-2-carboxamide
CID 160070686

Frequently Asked Questions

What is the IUPAC name of 5-cyano-7-(4-cyanophenyl)-1H-indole-2-carboxamide;5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;5-fluoro-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide?
The IUPAC name of 5-cyano-7-(4-cyanophenyl)-1H-indole-2-carboxamide;5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;5-fluoro-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide (CID 160745304) is 5-cyano-7-(4-cyanophenyl)-1H-indole-2-carboxamide;5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;5-fluoro-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for 5-cyano-7-(4-cyanophenyl)-1H-indole-2-carboxamide;5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;5-fluoro-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide?
The canonical SMILES for 5-cyano-7-(4-cyanophenyl)-1H-indole-2-carboxamide;5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;5-fluoro-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide is Cc1c(C(N)=O)[nH]c2c(-c3ccc(F)cc3)cc(F)cc12.N#Cc1cc(-c2ccc(OC(F)(F)F)cc2)c2[nH]c(C(N)=O)cc2c1.N#Cc1ccc(-c2cc(C#N)cc3cc(C(N)=O)[nH]c23)cc1.
What is the InChIKey of 5-cyano-7-(4-cyanophenyl)-1H-indole-2-carboxamide;5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;5-fluoro-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide?
The InChIKey is RWCUKNDEJSMZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O2.C17H10N4O.C16H12F2N2O/c18-17(19,20)25-12-3-1-10(2-4-12)13-6-9(8-21)5-11-7-14(16(22)24)23-15(11)13;18-8-10-1-3-12(4-2-10)14-6-11(9-19)5-13-7-15(17(20)22)21-16(13)14;1-8-12-6-11(18)7-13(9-2-4-10(17)5-3-9)15(12)20-14(8)16(19)21/h1-7,23H,(H2,22,24);1-7,21H,(H2,20,22);2-7,20H,1H3,(H2,19,21).
What are the key properties of 5-cyano-7-(4-cyanophenyl)-1H-indole-2-carboxamide;5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;5-fluoro-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide?
5-cyano-7-(4-cyanophenyl)-1H-indole-2-carboxamide;5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;5-fluoro-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide has a molecular weight of 917.86 g/mol, XLogP of 9.90, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-7-(4-cyanophenyl)-1H-indole-2-carboxamide;5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;5-fluoro-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 160745304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).