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;N-[4-[2-(3-cyano-1-ethyl-5-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide;2-[2-(4-ethoxyphenyl)ethynyl]-1-ethyl-5-methoxyindole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile

C143H111ClN16O11 — CID 160636228

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;N-[4-[2-(3-cyano-1-ethyl-5-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide;2-[2-(4-ethoxyphenyl)ethynyl]-1-ethyl-5-methoxyindole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile
SMILESCCOc1ccc(C#Cc2c(C#N)c3cc(OC)ccc3n2CC)cc1.CCn1c(C#Cc2ccc(NC(=O)COC)cc2)c(C#N)c2cc(OC)ccc21.COc1ccc2c(C#N)c(C#Cc3ccc(C(C)(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/C23H21N3O3.C22H20N2O2.C22H14N2O.C22H20N2O.C18H11ClN2O.C18H13N3O.C18H12N2O2/c1-4-26-21-12-10-18(29-3)13-19(21)20(14-24)22(26)11-7-16-5-8-17(9-6-16)25-23(27)15-28-2;1-4-24-21-13-11-18(25-3)14-19(21)20(15-23)22(24)12-8-16-6-9-17(10-7-16)26-5-2;1-25-17-10-11-19-20(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;1-22-14-6-7-15-16(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/h5-6,8-10,12-13H,4,15H2,1-3H3,(H,25,27);6-7,9-11,13-14H,4-5H2,1-3H3;2-8,10-11,13,24H,1H3;5-6,8-11,13,24H,1-4H3;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
InChIKeyRIOMAHIFLZBZTG-UHFFFAOYSA-N
MW2265.01 g/mol
LogP27.50
Rot. Bonds14

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;N-[4-[2-(3-cyano-1-ethyl-5-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide;2-[2-(4-ethoxyphenyl)ethynyl]-1-ethyl-5-methoxyindole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-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;N-[4-[2-(3-cyano-1-ethyl-5-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide;2-[2-(4-ethoxyphenyl)ethynyl]-1-ethyl-5-methoxyindole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile (PubChem CID 160636228) has the molecular formula C143H111ClN16O11 and a molecular weight of 2265.01 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;N-[4-[2-(3-cyano-1-ethyl-5-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide;2-[2-(4-ethoxyphenyl)ethynyl]-1-ethyl-5-methoxyindole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-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;N-[4-[2-(3-cyano-1-ethyl-5-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide;2-[2-(4-ethoxyphenyl)ethynyl]-1-ethyl-5-methoxyindole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile
PubChem CID160636228
Molecular FormulaC143H111ClN16O11
Molecular Weight2265.01 g/mol
Exact Mass2262.83
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;N-[4-[2-(3-cyano-1-ethyl-5-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide;2-[2-(4-ethoxyphenyl)ethynyl]-1-ethyl-5-methoxyindole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile
SMILESCCOc1ccc(C#Cc2c(C#N)c3cc(OC)ccc3n2CC)cc1.CCn1c(C#Cc2ccc(NC(=O)COC)cc2)c(C#N)c2cc(OC)ccc21.COc1ccc2c(C#N)c(C#Cc3ccc(C(C)(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/C23H21N3O3.C22H20N2O2.C22H14N2O.C22H20N2O.C18H11ClN2O.C18H13N3O.C18H12N2O2/c1-4-26-21-12-10-18(29-3)13-19(21)20(14-24)22(26)11-7-16-5-8-17(9-6-16)25-23(27)15-28-2;1-4-24-21-13-11-18(25-3)14-19(21)20(15-23)22(24)12-8-16-6-9-17(10-7-16)26-5-2;1-25-17-10-11-19-20(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;1-22-14-6-7-15-16(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/h5-6,8-10,12-13H,4,15H2,1-3H3,(H,25,27);6-7,9-11,13-14H,4-5H2,1-3H3;2-8,10-11,13,24H,1H3;5-6,8-11,13,24H,1-4H3;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
InChIKeyRIOMAHIFLZBZTG-UHFFFAOYSA-N
XLogP27.50
TPSA413.76 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002265.01
LogP ≤ 527.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

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;N-[4-[2-(3-cyano-1-ethyl-5-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide;2-[2-(4-ethoxyphenyl)ethynyl]-1-ethyl-5-methoxyindole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-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;N-[4-[2-(3-cyano-1-ethyl-5-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide;2-[2-(4-ethoxyphenyl)ethynyl]-1-ethyl-5-methoxyindole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-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;N-[4-[2-(3-cyano-1-ethyl-5-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide;2-[2-(4-ethoxyphenyl)ethynyl]-1-ethyl-5-methoxyindole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile (CID 160636228) 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;N-[4-[2-(3-cyano-1-ethyl-5-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide;2-[2-(4-ethoxyphenyl)ethynyl]-1-ethyl-5-methoxyindole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-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;N-[4-[2-(3-cyano-1-ethyl-5-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide;2-[2-(4-ethoxyphenyl)ethynyl]-1-ethyl-5-methoxyindole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-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;N-[4-[2-(3-cyano-1-ethyl-5-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide;2-[2-(4-ethoxyphenyl)ethynyl]-1-ethyl-5-methoxyindole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile is CCOc1ccc(C#Cc2c(C#N)c3cc(OC)ccc3n2CC)cc1.CCn1c(C#Cc2ccc(NC(=O)COC)cc2)c(C#N)c2cc(OC)ccc21.COc1ccc2c(C#N)c(C#Cc3ccc(C(C)(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;N-[4-[2-(3-cyano-1-ethyl-5-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide;2-[2-(4-ethoxyphenyl)ethynyl]-1-ethyl-5-methoxyindole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile?
The InChIKey is RIOMAHIFLZBZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3.C22H20N2O2.C22H14N2O.C22H20N2O.C18H11ClN2O.C18H13N3O.C18H12N2O2/c1-4-26-21-12-10-18(29-3)13-19(21)20(14-24)22(26)11-7-16-5-8-17(9-6-16)25-23(27)15-28-2;1-4-24-21-13-11-18(25-3)14-19(21)20(15-23)22(24)12-8-16-6-9-17(10-7-16)26-5-2;1-25-17-10-11-19-20(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;1-22-14-6-7-15-16(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/h5-6,8-10,12-13H,4,15H2,1-3H3,(H,25,27);6-7,9-11,13-14H,4-5H2,1-3H3;2-8,10-11,13,24H,1H3;5-6,8-11,13,24H,1-4H3;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;N-[4-[2-(3-cyano-1-ethyl-5-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide;2-[2-(4-ethoxyphenyl)ethynyl]-1-ethyl-5-methoxyindole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-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;N-[4-[2-(3-cyano-1-ethyl-5-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide;2-[2-(4-ethoxyphenyl)ethynyl]-1-ethyl-5-methoxyindole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile has a molecular weight of 2265.01 g/mol, XLogP of 27.50, 14 rotatable bonds, 8 hydrogen bond donors, and 21 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;N-[4-[2-(3-cyano-1-ethyl-5-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide;2-[2-(4-ethoxyphenyl)ethynyl]-1-ethyl-5-methoxyindole-3-carbonitrile;2-[2-(3-hydroxyphenyl)ethynyl]-6-methoxy-1H-indole-3-carbonitrile;6-methoxy-2-(2-naphthalen-1-ylethynyl)-1H-indole-3-carbonitrile is sourced from PubChem (CID 160636228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).