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

C36H25F5N6O2 — CID 158274700

IUPAC5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide
SMILESCc1c(C(N)=O)[nH]c2c(-c3ccc(F)c(F)c3)cc(C#N)cc12.Cc1c(C(N)=O)n(C)c2c(-c3ccc(C(F)(F)F)cc3)cc(C#N)cc12
InChIInChI=1S/C19H14F3N3O.C17H11F2N3O/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;1-8-11-4-9(7-20)5-12(16(11)22-15(8)17(21)23)10-2-3-13(18)14(19)6-10/h3-8H,1-2H3,(H2,24,26);2-6,22H,1H3,(H2,21,23)
InChIKeyGJLRQOTYGHIZFJ-UHFFFAOYSA-N
MW668.63 g/mol
LogP7.54
Rot. Bonds4

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

5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide (PubChem CID 158274700) has the molecular formula C36H25F5N6O2 and a molecular weight of 668.63 g/mol. Its IUPAC name is 5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide
PubChem CID158274700
Molecular FormulaC36H25F5N6O2
Molecular Weight668.63 g/mol
Exact Mass668.20
IUPAC Name5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide
SMILESCc1c(C(N)=O)[nH]c2c(-c3ccc(F)c(F)c3)cc(C#N)cc12.Cc1c(C(N)=O)n(C)c2c(-c3ccc(C(F)(F)F)cc3)cc(C#N)cc12
InChIInChI=1S/C19H14F3N3O.C17H11F2N3O/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;1-8-11-4-9(7-20)5-12(16(11)22-15(8)17(21)23)10-2-3-13(18)14(19)6-10/h3-8H,1-2H3,(H2,24,26);2-6,22H,1H3,(H2,21,23)
InChIKeyGJLRQOTYGHIZFJ-UHFFFAOYSA-N
XLogP7.54
TPSA154.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.63
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-3-methyl-1H-indole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide?
The IUPAC name of 5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide (CID 158274700) is 5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide.
What is the SMILES notation for 5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide?
The canonical SMILES for 5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide is Cc1c(C(N)=O)[nH]c2c(-c3ccc(F)c(F)c3)cc(C#N)cc12.Cc1c(C(N)=O)n(C)c2c(-c3ccc(C(F)(F)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-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide?
The InChIKey is GJLRQOTYGHIZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O.C17H11F2N3O/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;1-8-11-4-9(7-20)5-12(16(11)22-15(8)17(21)23)10-2-3-13(18)14(19)6-10/h3-8H,1-2H3,(H2,24,26);2-6,22H,1H3,(H2,21,23).
What are the key properties of 5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide?
5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide has a molecular weight of 668.63 g/mol, XLogP of 7.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide is sourced from PubChem (CID 158274700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).