2-[2-(4-aminophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(4-tert-butylphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-chlorophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-[4-(dimethylamino)phenyl]ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile

C137H101ClN16O8 — CID 158050089

IUPAC2-[2-(4-aminophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(4-tert-butylphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-chlorophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-[4-(dimethylamino)phenyl]ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile
SMILESCOc1ccc2c(C#N)c(C#Cc3ccc(C(C)(C)C)cc3)[nH]c2c1.COc1ccc2c(C#N)c(C#Cc3ccc(C)cc3)[nH]c2c1.COc1ccc2c(C#N)c(C#Cc3ccc(N(C)C)cc3)[nH]c2c1.COc1ccc2c(C#N)c(C#Cc3ccc(N)cc3)[nH]c2c1.COc1ccc2c(C#N)c(C#Cc3cccc(Cl)c3)[nH]c2c1.COc1ccc2c(C#N)c(C#Cc3cccc(O)c3)[nH]c2c1.COc1ccc2c(C#N)c(C#Cc3cccc4ccccc34)[nH]c2c1
InChIInChI=1S/C22H14N2O.C22H20N2O.C20H17N3O.C19H14N2O.C18H11ClN2O.C18H13N3O.C18H12N2O2/c1-25-17-10-11-19-20(14-23)21(24-22(19)13-17)12-9-16-7-4-6-15-5-2-3-8-18(15)16;1-22(2,3)16-8-5-15(6-9-16)7-12-20-19(14-23)18-11-10-17(25-4)13-21(18)24-20;1-23(2)15-7-4-14(5-8-15)6-11-19-18(13-21)17-10-9-16(24-3)12-20(17)22-19;1-13-3-5-14(6-4-13)7-10-18-17(12-20)16-9-8-15(22-2)11-19(16)21-18;1-22-14-6-7-15-16(11-20)17(21-18(15)10-14)8-5-12-3-2-4-13(19)9-12;1-22-14-7-8-15-16(11-19)17(21-18(15)10-14)9-4-12-2-5-13(20)6-3-12;1-22-14-6-7-15-16(11-19)17(20-18(15)10-14)8-5-12-3-2-4-13(21)9-12/h2-8,10-11,13,24H,1H3;5-6,8-11,13,24H,1-4H3;4-5,7-10,12,22H,1-3H3;3-6,8-9,11,21H,1-2H3;2-4,6-7,9-10,21H,1H3;2-3,5-8,10,21H,20H2,1H3;2-4,6-7,9-10,20-21H,1H3
InChIKeyFJJIADFLJYLAIL-UHFFFAOYSA-N
MW2134.87 g/mol
LogP26.90
Rot. Bonds8

About 2-[2-(4-aminophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(4-tert-butylphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-chlorophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-[4-(dimethylamino)phenyl]ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile

2-[2-(4-aminophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(4-tert-butylphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-chlorophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-[4-(dimethylamino)phenyl]ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile (PubChem CID 158050089) has the molecular formula C137H101ClN16O8 and a molecular weight of 2134.87 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(4-tert-butylphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-chlorophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-[4-(dimethylamino)phenyl]ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(4-tert-butylphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-chlorophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-[4-(dimethylamino)phenyl]ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile
PubChem CID158050089
Molecular FormulaC137H101ClN16O8
Molecular Weight2134.87 g/mol
Exact Mass2132.77
IUPAC Name2-[2-(4-aminophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(4-tert-butylphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-chlorophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-[4-(dimethylamino)phenyl]ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile
SMILESCOc1ccc2c(C#N)c(C#Cc3ccc(C(C)(C)C)cc3)[nH]c2c1.COc1ccc2c(C#N)c(C#Cc3ccc(C)cc3)[nH]c2c1.COc1ccc2c(C#N)c(C#Cc3ccc(N(C)C)cc3)[nH]c2c1.COc1ccc2c(C#N)c(C#Cc3ccc(N)cc3)[nH]c2c1.COc1ccc2c(C#N)c(C#Cc3cccc(Cl)c3)[nH]c2c1.COc1ccc2c(C#N)c(C#Cc3cccc(O)c3)[nH]c2c1.COc1ccc2c(C#N)c(C#Cc3cccc4ccccc34)[nH]c2c1
InChIInChI=1S/C22H14N2O.C22H20N2O.C20H17N3O.C19H14N2O.C18H11ClN2O.C18H13N3O.C18H12N2O2/c1-25-17-10-11-19-20(14-23)21(24-22(19)13-17)12-9-16-7-4-6-15-5-2-3-8-18(15)16;1-22(2,3)16-8-5-15(6-9-16)7-12-20-19(14-23)18-11-10-17(25-4)13-21(18)24-20;1-23(2)15-7-4-14(5-8-15)6-11-19-18(13-21)17-10-9-16(24-3)12-20(17)22-19;1-13-3-5-14(6-4-13)7-10-18-17(12-20)16-9-8-15(22-2)11-19(16)21-18;1-22-14-6-7-15-16(11-20)17(21-18(15)10-14)8-5-12-3-2-4-13(19)9-12;1-22-14-7-8-15-16(11-19)17(21-18(15)10-14)9-4-12-2-5-13(20)6-3-12;1-22-14-6-7-15-16(11-19)17(20-18(15)10-14)8-5-12-3-2-4-13(21)9-12/h2-8,10-11,13,24H,1H3;5-6,8-11,13,24H,1-4H3;4-5,7-10,12,22H,1-3H3;3-6,8-9,11,21H,1-2H3;2-4,6-7,9-10,21H,1H3;2-3,5-8,10,21H,20H2,1H3;2-4,6-7,9-10,20-21H,1H3
InChIKeyFJJIADFLJYLAIL-UHFFFAOYSA-N
XLogP26.90
TPSA391.16 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002134.87
LogP ≤ 526.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[2-(4-aminophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(4-tert-butylphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-chlorophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-[4-(dimethylamino)phenyl]ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(4-tert-butylphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-chlorophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-[4-(dimethylamino)phenyl]ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile?
The IUPAC name of 2-[2-(4-aminophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(4-tert-butylphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-chlorophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-[4-(dimethylamino)phenyl]ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile (CID 158050089) is 2-[2-(4-aminophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(4-tert-butylphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-chlorophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-[4-(dimethylamino)phenyl]ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-aminophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(4-tert-butylphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-chlorophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-[4-(dimethylamino)phenyl]ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile?
The canonical SMILES for 2-[2-(4-aminophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(4-tert-butylphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-chlorophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-[4-(dimethylamino)phenyl]ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile is COc1ccc2c(C#N)c(C#Cc3ccc(C(C)(C)C)cc3)[nH]c2c1.COc1ccc2c(C#N)c(C#Cc3ccc(C)cc3)[nH]c2c1.COc1ccc2c(C#N)c(C#Cc3ccc(N(C)C)cc3)[nH]c2c1.COc1ccc2c(C#N)c(C#Cc3ccc(N)cc3)[nH]c2c1.COc1ccc2c(C#N)c(C#Cc3cccc(Cl)c3)[nH]c2c1.COc1ccc2c(C#N)c(C#Cc3cccc(O)c3)[nH]c2c1.COc1ccc2c(C#N)c(C#Cc3cccc4ccccc34)[nH]c2c1.
What is the InChIKey of 2-[2-(4-aminophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(4-tert-butylphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-chlorophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-[4-(dimethylamino)phenyl]ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile?
The InChIKey is FJJIADFLJYLAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O.C22H20N2O.C20H17N3O.C19H14N2O.C18H11ClN2O.C18H13N3O.C18H12N2O2/c1-25-17-10-11-19-20(14-23)21(24-22(19)13-17)12-9-16-7-4-6-15-5-2-3-8-18(15)16;1-22(2,3)16-8-5-15(6-9-16)7-12-20-19(14-23)18-11-10-17(25-4)13-21(18)24-20;1-23(2)15-7-4-14(5-8-15)6-11-19-18(13-21)17-10-9-16(24-3)12-20(17)22-19;1-13-3-5-14(6-4-13)7-10-18-17(12-20)16-9-8-15(22-2)11-19(16)21-18;1-22-14-6-7-15-16(11-20)17(21-18(15)10-14)8-5-12-3-2-4-13(19)9-12;1-22-14-7-8-15-16(11-19)17(21-18(15)10-14)9-4-12-2-5-13(20)6-3-12;1-22-14-6-7-15-16(11-19)17(20-18(15)10-14)8-5-12-3-2-4-13(21)9-12/h2-8,10-11,13,24H,1H3;5-6,8-11,13,24H,1-4H3;4-5,7-10,12,22H,1-3H3;3-6,8-9,11,21H,1-2H3;2-4,6-7,9-10,21H,1H3;2-3,5-8,10,21H,20H2,1H3;2-4,6-7,9-10,20-21H,1H3.
What are the key properties of 2-[2-(4-aminophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(4-tert-butylphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-chlorophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-[4-(dimethylamino)phenyl]ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile?
2-[2-(4-aminophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(4-tert-butylphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-chlorophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-[4-(dimethylamino)phenyl]ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile has a molecular weight of 2134.87 g/mol, XLogP of 26.90, 8 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(4-tert-butylphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-chlorophenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-[4-(dimethylamino)phenyl]ethynyl]-6-methoxy-1H-indole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile is sourced from PubChem (CID 158050089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).