2-(4-tert-butylphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;ethyl 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carboxylate;1-ethyl-2-[2-(4-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-phenylethynyl)indole-3-carbonitrile

C118H106FN11O11 — CID 158733890

IUPAC2-(4-tert-butylphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;ethyl 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carboxylate;1-ethyl-2-[2-(4-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-phenylethynyl)indole-3-carbonitrile
SMILESCCOC(=O)c1cn(CC)c2cc3c(cc12)OCO3.CCn1c(-c2ccc(C(C)(C)C)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(F)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(OC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2cccc(OC)c2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccccc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C22H24N2O.2C21H18N2O2.C20H15FN2O.C20H16N2O.C14H15NO4/c1-6-24-20-13-17(25-5)11-12-18(20)19(14-23)21(24)15-7-9-16(10-8-15)22(2,3)4;1-4-23-20(12-7-15-5-8-16(24-2)9-6-15)19(14-22)18-11-10-17(25-3)13-21(18)23;1-4-23-20(11-8-15-6-5-7-16(12-15)24-2)19(14-22)18-10-9-17(25-3)13-21(18)23;1-3-23-19(11-6-14-4-7-15(21)8-5-14)18(13-22)17-10-9-16(24-2)12-20(17)23;1-3-22-19(12-9-15-7-5-4-6-8-15)18(14-21)17-11-10-16(23-2)13-20(17)22;1-3-15-7-10(14(16)17-4-2)9-5-12-13(6-11(9)15)19-8-18-12/h7-13H,6H2,1-5H3;5-6,8-11,13H,4H2,1-3H3;5-7,9-10,12-13H,4H2,1-3H3;4-5,7-10,12H,3H2,1-2H3;4-8,10-11,13H,3H2,1-2H3;5-7H,3-4,8H2,1-2H3
InChIKeyILKXBKGTFVFVGI-UHFFFAOYSA-N
MW1873.21 g/mol
LogP23.99
Rot. Bonds16

About 2-(4-tert-butylphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;ethyl 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carboxylate;1-ethyl-2-[2-(4-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-phenylethynyl)indole-3-carbonitrile

2-(4-tert-butylphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;ethyl 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carboxylate;1-ethyl-2-[2-(4-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-phenylethynyl)indole-3-carbonitrile (PubChem CID 158733890) has the molecular formula C118H106FN11O11 and a molecular weight of 1873.21 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;ethyl 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carboxylate;1-ethyl-2-[2-(4-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-phenylethynyl)indole-3-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;ethyl 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carboxylate;1-ethyl-2-[2-(4-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-phenylethynyl)indole-3-carbonitrile
PubChem CID158733890
Molecular FormulaC118H106FN11O11
Molecular Weight1873.21 g/mol
Exact Mass1871.81
IUPAC Name2-(4-tert-butylphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;ethyl 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carboxylate;1-ethyl-2-[2-(4-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-phenylethynyl)indole-3-carbonitrile
SMILESCCOC(=O)c1cn(CC)c2cc3c(cc12)OCO3.CCn1c(-c2ccc(C(C)(C)C)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(F)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(OC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2cccc(OC)c2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccccc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C22H24N2O.2C21H18N2O2.C20H15FN2O.C20H16N2O.C14H15NO4/c1-6-24-20-13-17(25-5)11-12-18(20)19(14-23)21(24)15-7-9-16(10-8-15)22(2,3)4;1-4-23-20(12-7-15-5-8-16(24-2)9-6-15)19(14-22)18-11-10-17(25-3)13-21(18)23;1-4-23-20(11-8-15-6-5-7-16(12-15)24-2)19(14-22)18-10-9-17(25-3)13-21(18)23;1-3-23-19(11-6-14-4-7-15(21)8-5-14)18(13-22)17-10-9-16(24-2)12-20(17)23;1-3-22-19(12-9-15-7-5-4-6-8-15)18(14-21)17-11-10-16(23-2)13-20(17)22;1-3-15-7-10(14(16)17-4-2)9-5-12-13(6-11(9)15)19-8-18-12/h7-13H,6H2,1-5H3;5-6,8-11,13H,4H2,1-3H3;5-7,9-10,12-13H,4H2,1-3H3;4-5,7-10,12H,3H2,1-2H3;4-8,10-11,13H,3H2,1-2H3;5-7H,3-4,8H2,1-2H3
InChIKeyILKXBKGTFVFVGI-UHFFFAOYSA-N
XLogP23.99
TPSA257.90 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms141
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001873.21
LogP ≤ 523.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-(4-tert-butylphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;ethyl 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carboxylate;1-ethyl-2-[2-(4-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-phenylethynyl)indole-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;ethyl 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carboxylate;1-ethyl-2-[2-(4-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-phenylethynyl)indole-3-carbonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;ethyl 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carboxylate;1-ethyl-2-[2-(4-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-phenylethynyl)indole-3-carbonitrile (CID 158733890) is 2-(4-tert-butylphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;ethyl 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carboxylate;1-ethyl-2-[2-(4-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-phenylethynyl)indole-3-carbonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;ethyl 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carboxylate;1-ethyl-2-[2-(4-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-phenylethynyl)indole-3-carbonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;ethyl 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carboxylate;1-ethyl-2-[2-(4-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-phenylethynyl)indole-3-carbonitrile is CCOC(=O)c1cn(CC)c2cc3c(cc12)OCO3.CCn1c(-c2ccc(C(C)(C)C)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(F)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(OC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2cccc(OC)c2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccccc2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;ethyl 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carboxylate;1-ethyl-2-[2-(4-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-phenylethynyl)indole-3-carbonitrile?
The InChIKey is ILKXBKGTFVFVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O.2C21H18N2O2.C20H15FN2O.C20H16N2O.C14H15NO4/c1-6-24-20-13-17(25-5)11-12-18(20)19(14-23)21(24)15-7-9-16(10-8-15)22(2,3)4;1-4-23-20(12-7-15-5-8-16(24-2)9-6-15)19(14-22)18-11-10-17(25-3)13-21(18)23;1-4-23-20(11-8-15-6-5-7-16(12-15)24-2)19(14-22)18-10-9-17(25-3)13-21(18)23;1-3-23-19(11-6-14-4-7-15(21)8-5-14)18(13-22)17-10-9-16(24-2)12-20(17)23;1-3-22-19(12-9-15-7-5-4-6-8-15)18(14-21)17-11-10-16(23-2)13-20(17)22;1-3-15-7-10(14(16)17-4-2)9-5-12-13(6-11(9)15)19-8-18-12/h7-13H,6H2,1-5H3;5-6,8-11,13H,4H2,1-3H3;5-7,9-10,12-13H,4H2,1-3H3;4-5,7-10,12H,3H2,1-2H3;4-8,10-11,13H,3H2,1-2H3;5-7H,3-4,8H2,1-2H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;ethyl 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carboxylate;1-ethyl-2-[2-(4-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-phenylethynyl)indole-3-carbonitrile?
2-(4-tert-butylphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;ethyl 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carboxylate;1-ethyl-2-[2-(4-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-phenylethynyl)indole-3-carbonitrile has a molecular weight of 1873.21 g/mol, XLogP of 23.99, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;ethyl 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carboxylate;1-ethyl-2-[2-(4-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-phenylethynyl)indole-3-carbonitrile is sourced from PubChem (CID 158733890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).