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;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile

C116H89ClN14O7 — CID 159892976

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;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-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.COc1cccc(C#Cc2[nH]c3cc(OC)ccc3c2C#N)c1
InChIInChI=1S/C22H20N2O.C20H17N3O.C19H14N2O2.C19H14N2O.C18H11ClN2O.C18H13N3O/c1-22(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;1-22-14-5-3-4-13(10-14)6-9-18-17(12-20)16-8-7-15(23-2)11-19(16)21-18;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/h5-6,8-11,13,24H,1-4H3;4-5,7-10,12,22H,1-3H3;3-5,7-8,10-11,21H,1-2H3;3-6,8-9,11,21H,1-2H3;2-4,6-7,9-10,21H,1H3;2-3,5-8,10,21H,20H2,1H3
InChIKeyNUZLINVSRRFYFB-UHFFFAOYSA-N
MW1826.53 g/mol
LogP22.60
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;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-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;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile (PubChem CID 159892976) has the molecular formula C116H89ClN14O7 and a molecular weight of 1826.53 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;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-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;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile
PubChem CID159892976
Molecular FormulaC116H89ClN14O7
Molecular Weight1826.53 g/mol
Exact Mass1824.67
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;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-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.COc1cccc(C#Cc2[nH]c3cc(OC)ccc3c2C#N)c1
InChIInChI=1S/C22H20N2O.C20H17N3O.C19H14N2O2.C19H14N2O.C18H11ClN2O.C18H13N3O/c1-22(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;1-22-14-5-3-4-13(10-14)6-9-18-17(12-20)16-8-7-15(23-2)11-19(16)21-18;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/h5-6,8-11,13,24H,1-4H3;4-5,7-10,12,22H,1-3H3;3-5,7-8,10-11,21H,1-2H3;3-6,8-9,11,21H,1-2H3;2-4,6-7,9-10,21H,1H3;2-3,5-8,10,21H,20H2,1H3
InChIKeyNUZLINVSRRFYFB-UHFFFAOYSA-N
XLogP22.60
TPSA331.35 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001826.53
LogP ≤ 522.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-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;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-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;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile (CID 159892976) 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;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-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;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-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;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-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.COc1cccc(C#Cc2[nH]c3cc(OC)ccc3c2C#N)c1.
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;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile?
The InChIKey is NUZLINVSRRFYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O.C20H17N3O.C19H14N2O2.C19H14N2O.C18H11ClN2O.C18H13N3O/c1-22(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;1-22-14-5-3-4-13(10-14)6-9-18-17(12-20)16-8-7-15(23-2)11-19(16)21-18;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/h5-6,8-11,13,24H,1-4H3;4-5,7-10,12,22H,1-3H3;3-5,7-8,10-11,21H,1-2H3;3-6,8-9,11,21H,1-2H3;2-4,6-7,9-10,21H,1H3;2-3,5-8,10,21H,20H2,1H3.
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;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-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;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile has a molecular weight of 1826.53 g/mol, XLogP of 22.60, 8 rotatable bonds, 7 hydrogen bond donors, and 15 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;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-[2-(4-methylphenyl)ethynyl]-1H-indole-3-carbonitrile is sourced from PubChem (CID 159892976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).