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

C52H35F6N9O3 — CID 161020533

IUPAC5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide
SMILESCc1c(C(N)=O)[nH]c2c(-c3ccc(C(F)(F)F)cc3)cc(C#N)cc12.Cc1c(C(N)=O)[nH]c2c(-c3ccc(F)c(F)c3)cc(C#N)cc12.Cc1c(C(N)=O)[nH]c2c(-c3ccc(F)cc3)cc(C#N)cc12
InChIInChI=1S/C18H12F3N3O.C17H11F2N3O.C17H12FN3O/c1-9-13-6-10(8-22)7-14(16(13)24-15(9)17(23)25)11-2-4-12(5-3-11)18(19,20)21;1-8-11-4-9(7-20)5-12(16(11)22-15(8)17(21)23)10-2-3-13(18)14(19)6-10;1-9-13-6-10(8-19)7-14(11-2-4-12(18)5-3-11)16(13)21-15(9)17(20)22/h2-7,24H,1H3,(H2,23,25);2-6,22H,1H3,(H2,21,23);2-7,21H,1H3,(H2,20,22)
InChIKeyTYHOFMJXVLEJRN-UHFFFAOYSA-N
MW947.90 g/mol
LogP10.78
Rot. Bonds6

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

5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide (PubChem CID 161020533) has the molecular formula C52H35F6N9O3 and a molecular weight of 947.90 g/mol. Its IUPAC name is 5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide
PubChem CID161020533
Molecular FormulaC52H35F6N9O3
Molecular Weight947.90 g/mol
Exact Mass947.28
IUPAC Name5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide
SMILESCc1c(C(N)=O)[nH]c2c(-c3ccc(C(F)(F)F)cc3)cc(C#N)cc12.Cc1c(C(N)=O)[nH]c2c(-c3ccc(F)c(F)c3)cc(C#N)cc12.Cc1c(C(N)=O)[nH]c2c(-c3ccc(F)cc3)cc(C#N)cc12
InChIInChI=1S/C18H12F3N3O.C17H11F2N3O.C17H12FN3O/c1-9-13-6-10(8-22)7-14(16(13)24-15(9)17(23)25)11-2-4-12(5-3-11)18(19,20)21;1-8-11-4-9(7-20)5-12(16(11)22-15(8)17(21)23)10-2-3-13(18)14(19)6-10;1-9-13-6-10(8-19)7-14(11-2-4-12(18)5-3-11)16(13)21-15(9)17(20)22/h2-7,24H,1H3,(H2,23,25);2-6,22H,1H3,(H2,21,23);2-7,21H,1H3,(H2,20,22)
InChIKeyTYHOFMJXVLEJRN-UHFFFAOYSA-N
XLogP10.78
TPSA248.01 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.90
LogP ≤ 510.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide (CID 161020533) is 5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide is Cc1c(C(N)=O)[nH]c2c(-c3ccc(C(F)(F)F)cc3)cc(C#N)cc12.Cc1c(C(N)=O)[nH]c2c(-c3ccc(F)c(F)c3)cc(C#N)cc12.Cc1c(C(N)=O)[nH]c2c(-c3ccc(F)cc3)cc(C#N)cc12.
What is the InChIKey of 5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide?
The InChIKey is TYHOFMJXVLEJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O.C17H11F2N3O.C17H12FN3O/c1-9-13-6-10(8-22)7-14(16(13)24-15(9)17(23)25)11-2-4-12(5-3-11)18(19,20)21;1-8-11-4-9(7-20)5-12(16(11)22-15(8)17(21)23)10-2-3-13(18)14(19)6-10;1-9-13-6-10(8-19)7-14(11-2-4-12(18)5-3-11)16(13)21-15(9)17(20)22/h2-7,24H,1H3,(H2,23,25);2-6,22H,1H3,(H2,21,23);2-7,21H,1H3,(H2,20,22).
What are the key properties of 5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide?
5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide has a molecular weight of 947.90 g/mol, XLogP of 10.78, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 161020533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).