5-cyano-7-(3,4-difluorophenyl)-1,3-dimethylindole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-1,3-dimethylindole-2-carboxamide

C55H41F6N9O3 — CID 157168808

IUPAC5-cyano-7-(3,4-difluorophenyl)-1,3-dimethylindole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-1,3-dimethylindole-2-carboxamide
SMILESCc1c(C(N)=O)n(C)c2c(-c3ccc(C(F)(F)F)cc3)cc(C#N)cc12.Cc1c(C(N)=O)n(C)c2c(-c3ccc(F)c(F)c3)cc(C#N)cc12.Cc1c(C(N)=O)n(C)c2c(-c3ccc(F)cc3)cc(C#N)cc12
InChIInChI=1S/C19H14F3N3O.C18H13F2N3O.C18H14FN3O/c1-10-14-7-11(9-23)8-15(17(14)25(2)16(10)18(24)26)12-3-5-13(6-4-12)19(20,21)22;1-9-12-5-10(8-21)6-13(11-3-4-14(19)15(20)7-11)17(12)23(2)16(9)18(22)24;1-10-14-7-11(9-20)8-15(12-3-5-13(19)6-4-12)17(14)22(2)16(10)18(21)23/h3-8H,1-2H3,(H2,24,26);3-7H,1-2H3,(H2,22,24);3-8H,1-2H3,(H2,21,23)
InChIKeyANFJKPBUGPMOBL-UHFFFAOYSA-N
MW989.98 g/mol
LogP10.81
Rot. Bonds6

About 5-cyano-7-(3,4-difluorophenyl)-1,3-dimethylindole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-1,3-dimethylindole-2-carboxamide

5-cyano-7-(3,4-difluorophenyl)-1,3-dimethylindole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-1,3-dimethylindole-2-carboxamide (PubChem CID 157168808) has the molecular formula C55H41F6N9O3 and a molecular weight of 989.98 g/mol. Its IUPAC name is 5-cyano-7-(3,4-difluorophenyl)-1,3-dimethylindole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-1,3-dimethylindole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-7-(3,4-difluorophenyl)-1,3-dimethylindole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-1,3-dimethylindole-2-carboxamide
PubChem CID157168808
Molecular FormulaC55H41F6N9O3
Molecular Weight989.98 g/mol
Exact Mass989.32
IUPAC Name5-cyano-7-(3,4-difluorophenyl)-1,3-dimethylindole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-1,3-dimethylindole-2-carboxamide
SMILESCc1c(C(N)=O)n(C)c2c(-c3ccc(C(F)(F)F)cc3)cc(C#N)cc12.Cc1c(C(N)=O)n(C)c2c(-c3ccc(F)c(F)c3)cc(C#N)cc12.Cc1c(C(N)=O)n(C)c2c(-c3ccc(F)cc3)cc(C#N)cc12
InChIInChI=1S/C19H14F3N3O.C18H13F2N3O.C18H14FN3O/c1-10-14-7-11(9-23)8-15(17(14)25(2)16(10)18(24)26)12-3-5-13(6-4-12)19(20,21)22;1-9-12-5-10(8-21)6-13(11-3-4-14(19)15(20)7-11)17(12)23(2)16(9)18(22)24;1-10-14-7-11(9-20)8-15(12-3-5-13(19)6-4-12)17(14)22(2)16(10)18(21)23/h3-8H,1-2H3,(H2,24,26);3-7H,1-2H3,(H2,22,24);3-8H,1-2H3,(H2,21,23)
InChIKeyANFJKPBUGPMOBL-UHFFFAOYSA-N
XLogP10.81
TPSA215.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.98
LogP ≤ 510.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-7-(3,4-difluorophenyl)-1,3-dimethylindole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-1,3-dimethylindole-2-carboxamide?
The IUPAC name of 5-cyano-7-(3,4-difluorophenyl)-1,3-dimethylindole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-1,3-dimethylindole-2-carboxamide (CID 157168808) is 5-cyano-7-(3,4-difluorophenyl)-1,3-dimethylindole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-1,3-dimethylindole-2-carboxamide.
What is the SMILES notation for 5-cyano-7-(3,4-difluorophenyl)-1,3-dimethylindole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-1,3-dimethylindole-2-carboxamide?
The canonical SMILES for 5-cyano-7-(3,4-difluorophenyl)-1,3-dimethylindole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-1,3-dimethylindole-2-carboxamide is Cc1c(C(N)=O)n(C)c2c(-c3ccc(C(F)(F)F)cc3)cc(C#N)cc12.Cc1c(C(N)=O)n(C)c2c(-c3ccc(F)c(F)c3)cc(C#N)cc12.Cc1c(C(N)=O)n(C)c2c(-c3ccc(F)cc3)cc(C#N)cc12.
What is the InChIKey of 5-cyano-7-(3,4-difluorophenyl)-1,3-dimethylindole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-1,3-dimethylindole-2-carboxamide?
The InChIKey is ANFJKPBUGPMOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O.C18H13F2N3O.C18H14FN3O/c1-10-14-7-11(9-23)8-15(17(14)25(2)16(10)18(24)26)12-3-5-13(6-4-12)19(20,21)22;1-9-12-5-10(8-21)6-13(11-3-4-14(19)15(20)7-11)17(12)23(2)16(9)18(22)24;1-10-14-7-11(9-20)8-15(12-3-5-13(19)6-4-12)17(14)22(2)16(10)18(21)23/h3-8H,1-2H3,(H2,24,26);3-7H,1-2H3,(H2,22,24);3-8H,1-2H3,(H2,21,23).
What are the key properties of 5-cyano-7-(3,4-difluorophenyl)-1,3-dimethylindole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-1,3-dimethylindole-2-carboxamide?
5-cyano-7-(3,4-difluorophenyl)-1,3-dimethylindole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-1,3-dimethylindole-2-carboxamide has a molecular weight of 989.98 g/mol, XLogP of 10.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-7-(3,4-difluorophenyl)-1,3-dimethylindole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-1,3-dimethylindole-2-carboxamide is sourced from PubChem (CID 157168808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).