(Z)-3-[6-chloro-1-[2-(4-fluorophenyl)ethyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[(4-methylphenyl)methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile

C79H61Cl3F4N6 — CID 160871646

IUPAC(Z)-3-[6-chloro-1-[2-(4-fluorophenyl)ethyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[(4-methylphenyl)methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C/c2cn(CCc3ccc(F)cc3)c3cc(Cl)ccc23)cc1.Cc1ccc(/C(C#N)=C/c2cn(Cc3cc(C)cc(C(F)(F)F)c3)c3cc(Cl)ccc23)cc1.Cc1ccc(Cn2cc(/C=C(\C#N)c3ccc(C)cc3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C27H20ClF3N2.C26H20ClFN2.C26H21ClN2/c1-17-3-5-20(6-4-17)21(14-32)12-22-16-33(26-13-24(28)7-8-25(22)26)15-19-9-18(2)10-23(11-19)27(29,30)31;1-18-2-6-20(7-3-18)21(16-29)14-22-17-30(26-15-23(27)8-11-25(22)26)13-12-19-4-9-24(28)10-5-19;1-18-3-7-20(8-4-18)16-29-17-23(25-12-11-24(27)14-26(25)29)13-22(15-28)21-9-5-19(2)6-10-21/h3-13,16H,15H2,1-2H3;2-11,14-15,17H,12-13H2,1H3;3-14,17H,16H2,1-2H3/b21-12+;21-14+;22-13+
InChIKeySLVKJHREYYBACZ-ODZXCCBVSA-N
MW1276.75 g/mol
LogP22.12
Rot. Bonds13

About (Z)-3-[6-chloro-1-[2-(4-fluorophenyl)ethyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[(4-methylphenyl)methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile

(Z)-3-[6-chloro-1-[2-(4-fluorophenyl)ethyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[(4-methylphenyl)methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 160871646) has the molecular formula C79H61Cl3F4N6 and a molecular weight of 1276.75 g/mol. Its IUPAC name is (Z)-3-[6-chloro-1-[2-(4-fluorophenyl)ethyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[(4-methylphenyl)methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[6-chloro-1-[2-(4-fluorophenyl)ethyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[(4-methylphenyl)methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID160871646
Molecular FormulaC79H61Cl3F4N6
Molecular Weight1276.75 g/mol
Exact Mass1274.40
IUPAC Name(Z)-3-[6-chloro-1-[2-(4-fluorophenyl)ethyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[(4-methylphenyl)methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C/c2cn(CCc3ccc(F)cc3)c3cc(Cl)ccc23)cc1.Cc1ccc(/C(C#N)=C/c2cn(Cc3cc(C)cc(C(F)(F)F)c3)c3cc(Cl)ccc23)cc1.Cc1ccc(Cn2cc(/C=C(\C#N)c3ccc(C)cc3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C27H20ClF3N2.C26H20ClFN2.C26H21ClN2/c1-17-3-5-20(6-4-17)21(14-32)12-22-16-33(26-13-24(28)7-8-25(22)26)15-19-9-18(2)10-23(11-19)27(29,30)31;1-18-2-6-20(7-3-18)21(16-29)14-22-17-30(26-15-23(27)8-11-25(22)26)13-12-19-4-9-24(28)10-5-19;1-18-3-7-20(8-4-18)16-29-17-23(25-12-11-24(27)14-26(25)29)13-22(15-28)21-9-5-19(2)6-10-21/h3-13,16H,15H2,1-2H3;2-11,14-15,17H,12-13H2,1H3;3-14,17H,16H2,1-2H3/b21-12+;21-14+;22-13+
InChIKeySLVKJHREYYBACZ-ODZXCCBVSA-N
XLogP22.12
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001276.75
LogP ≤ 522.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (Z)-3-[6-chloro-1-[2-(4-fluorophenyl)ethyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[(4-methylphenyl)methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[6-chloro-1-[2-(4-fluorophenyl)ethyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[(4-methylphenyl)methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[6-chloro-1-[2-(4-fluorophenyl)ethyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[(4-methylphenyl)methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile (CID 160871646) is (Z)-3-[6-chloro-1-[2-(4-fluorophenyl)ethyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[(4-methylphenyl)methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[6-chloro-1-[2-(4-fluorophenyl)ethyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[(4-methylphenyl)methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[6-chloro-1-[2-(4-fluorophenyl)ethyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[(4-methylphenyl)methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C(C#N)=C/c2cn(CCc3ccc(F)cc3)c3cc(Cl)ccc23)cc1.Cc1ccc(/C(C#N)=C/c2cn(Cc3cc(C)cc(C(F)(F)F)c3)c3cc(Cl)ccc23)cc1.Cc1ccc(Cn2cc(/C=C(\C#N)c3ccc(C)cc3)c3ccc(Cl)cc32)cc1.
What is the InChIKey of (Z)-3-[6-chloro-1-[2-(4-fluorophenyl)ethyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[(4-methylphenyl)methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is SLVKJHREYYBACZ-ODZXCCBVSA-N. The full InChI is InChI=1S/C27H20ClF3N2.C26H20ClFN2.C26H21ClN2/c1-17-3-5-20(6-4-17)21(14-32)12-22-16-33(26-13-24(28)7-8-25(22)26)15-19-9-18(2)10-23(11-19)27(29,30)31;1-18-2-6-20(7-3-18)21(16-29)14-22-17-30(26-15-23(27)8-11-25(22)26)13-12-19-4-9-24(28)10-5-19;1-18-3-7-20(8-4-18)16-29-17-23(25-12-11-24(27)14-26(25)29)13-22(15-28)21-9-5-19(2)6-10-21/h3-13,16H,15H2,1-2H3;2-11,14-15,17H,12-13H2,1H3;3-14,17H,16H2,1-2H3/b21-12+;21-14+;22-13+.
What are the key properties of (Z)-3-[6-chloro-1-[2-(4-fluorophenyl)ethyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[(4-methylphenyl)methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile?
(Z)-3-[6-chloro-1-[2-(4-fluorophenyl)ethyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[(4-methylphenyl)methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 1276.75 g/mol, XLogP of 22.12, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[6-chloro-1-[2-(4-fluorophenyl)ethyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[(4-methylphenyl)methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile;(Z)-3-[6-chloro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 160871646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).