2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile
C138H120F6N16O15S2 — CID 158082803
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc(N(C)S(=O)(=O)CC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(N(C)S(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(C(F)(F)F)cc2)c(C#N)c2cc(OC)ccc21.CCn1c(C#Cc2ccc(OC)cc2)c(C#N)c2cc(OC)ccc21.CCn1c(C#Cc2ccc3c(c2)OCCO3)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc3c(c2)OCO3)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H18N2O3.C21H15F3N2O.C21H23N3O3S.C21H16N2O3.C21H18N2O2.C20H21N3O3S.C12H9F3N2/c1-3-24-19(18(14-23)17-7-6-16(25-2)13-20(17)24)8-4-15-5-9-21-22(12-15)27-11-10-26-21;1-3-26-19-11-9-16(27-2)12-17(19)18(13-25)20(26)10-6-14-4-7-15(8-5-14)21(22,23)24;1-5-24-20-13-17(27-4)11-12-18(20)19(14-22)21(24)15-7-9-16(10-8-15)23(3)28(25,26)6-2;1-3-23-18(8-4-14-5-9-20-21(10-14)26-13-25-20)17(12-22)16-7-6-15(24-2)11-19(16)23;1-4-23-20-12-10-17(25-3)13-18(20)19(14-22)21(23)11-7-15-5-8-16(24-2)9-6-15;1-5-23-19-12-16(26-3)10-11-17(19)18(13-21)20(23)14-6-8-15(9-7-14)22(2)27(4,24)25;1-2-17-7-8(6-16)10-5-9(12(13,14)15)3-4-11(10)17/h5-7,9,12-13H,3,10-11H2,1-2H3;4-5,7-9,11-12H,3H2,1-2H3;7-13H,5-6H2,1-4H3;5-7,9-11H,3,13H2,1-2H3;5-6,8-10,12-13H,4H2,1-3H3;6-12H,5H2,1-4H3;3-5,7H,2H2,1H3
InChIKeyFNDURSGTYQPFHO-UHFFFAOYSA-N
MW2420.70 g/mol
LogP27.44
Rot. Bonds21
About 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile
2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile (PubChem CID 158082803) has the molecular formula C138H120F6N16O15S2 and a molecular weight of 2420.70 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile.
Molecular Properties
| Compound Name | 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile |
|---|---|
| PubChem CID | 158082803 |
| Molecular Formula | C138H120F6N16O15S2 |
| Molecular Weight | 2420.70 g/mol |
| Exact Mass | 2418.85 |
| IUPAC Name | 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile |
| SMILES | CCn1c(-c2ccc(N(C)S(=O)(=O)CC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(N(C)S(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(C(F)(F)F)cc2)c(C#N)c2cc(OC)ccc21.CCn1c(C#Cc2ccc(OC)cc2)c(C#N)c2cc(OC)ccc21.CCn1c(C#Cc2ccc3c(c2)OCCO3)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc3c(c2)OCO3)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2cc(C(F)(F)F)ccc21 |
| InChI | InChI=1S/C22H18N2O3.C21H15F3N2O.C21H23N3O3S.C21H16N2O3.C21H18N2O2.C20H21N3O3S.C12H9F3N2/c1-3-24-19(18(14-23)17-7-6-16(25-2)13-20(17)24)8-4-15-5-9-21-22(12-15)27-11-10-26-21;1-3-26-19-11-9-16(27-2)12-17(19)18(13-25)20(26)10-6-14-4-7-15(8-5-14)21(22,23)24;1-5-24-20-13-17(27-4)11-12-18(20)19(14-22)21(24)15-7-9-16(10-8-15)23(3)28(25,26)6-2;1-3-23-18(8-4-14-5-9-20-21(10-14)26-13-25-20)17(12-22)16-7-6-15(24-2)11-19(16)23;1-4-23-20-12-10-17(25-3)13-18(20)19(14-22)21(23)11-7-15-5-8-16(24-2)9-6-15;1-5-23-19-12-16(26-3)10-11-17(19)18(13-21)20(23)14-6-8-15(9-7-14)22(2)27(4,24)25;1-2-17-7-8(6-16)10-5-9(12(13,14)15)3-4-11(10)17/h5-7,9,12-13H,3,10-11H2,1-2H3;4-5,7-9,11-12H,3H2,1-2H3;7-13H,5-6H2,1-4H3;5-7,9-11H,3,13H2,1-2H3;5-6,8-10,12-13H,4H2,1-3H3;6-12H,5H2,1-4H3;3-5,7H,2H2,1H3 |
| InChIKey | FNDURSGTYQPFHO-UHFFFAOYSA-N |
| XLogP | 27.44 |
| TPSA | 377.33 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 177 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2420.70 |
| LogP ≤ 5 | 27.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 29 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile (CID 158082803) is 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile is CCn1c(-c2ccc(N(C)S(=O)(=O)CC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(N(C)S(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(C(F)(F)F)cc2)c(C#N)c2cc(OC)ccc21.CCn1c(C#Cc2ccc(OC)cc2)c(C#N)c2cc(OC)ccc21.CCn1c(C#Cc2ccc3c(c2)OCCO3)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc3c(c2)OCO3)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile?
The InChIKey is FNDURSGTYQPFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3.C21H15F3N2O.C21H23N3O3S.C21H16N2O3.C21H18N2O2.C20H21N3O3S.C12H9F3N2/c1-3-24-19(18(14-23)17-7-6-16(25-2)13-20(17)24)8-4-15-5-9-21-22(12-15)27-11-10-26-21;1-3-26-19-11-9-16(27-2)12-17(19)18(13-25)20(26)10-6-14-4-7-15(8-5-14)21(22,23)24;1-5-24-20-13-17(27-4)11-12-18(20)19(14-22)21(24)15-7-9-16(10-8-15)23(3)28(25,26)6-2;1-3-23-18(8-4-14-5-9-20-21(10-14)26-13-25-20)17(12-22)16-7-6-15(24-2)11-19(16)23;1-4-23-20-12-10-17(25-3)13-18(20)19(14-22)21(23)11-7-15-5-8-16(24-2)9-6-15;1-5-23-19-12-16(26-3)10-11-17(19)18(13-21)20(23)14-6-8-15(9-7-14)22(2)27(4,24)25;1-2-17-7-8(6-16)10-5-9(12(13,14)15)3-4-11(10)17/h5-7,9,12-13H,3,10-11H2,1-2H3;4-5,7-9,11-12H,3H2,1-2H3;7-13H,5-6H2,1-4H3;5-7,9-11H,3,13H2,1-2H3;5-6,8-10,12-13H,4H2,1-3H3;6-12H,5H2,1-4H3;3-5,7H,2H2,1H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile?
2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile has a molecular weight of 2420.70 g/mol, XLogP of 27.44, 21 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile is sourced from PubChem (CID 158082803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158082803 — identifiers, structure, computed properties (public domain)
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