1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-fluoro-2-methylindole-3-carbonitrile;benzyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile

C105H87BrF4N14O10 — CID 160747040

About 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-fluoro-2-methylindole-3-carbonitrile;benzyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile

1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-fluoro-2-methylindole-3-carbonitrile;benzyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile (PubChem CID 160747040) has the molecular formula C105H87BrF4N14O10 and a molecular weight of 1860.83 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-fluoro-2-methylindole-3-carbonitrile;benzyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-fluoro-2-methylindole-3-carbonitrile;benzyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile
• PubChem CID: 160747040
• Molecular Formula: C105H87BrF4N14O10
• Molecular Weight: 1860.83 g/mol
• Exact Mass: 1858.58
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-fluoro-2-methylindole-3-carbonitrile;benzyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile
• SMILES: CCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1.CCn1c(-c2ccc(NC(=O)OCc3ccccc3)cc2)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2ccc(Br)cc21.CCn1cc(C#N)c2ccc(C(F)(F)F)cc21.Cc1c(C#N)c2ccc(F)cc2n1-c1ccc2c(c1)OCO2.Cc1ccc2c(C#N)c(C)n(-c3ccc4c(c3)OCO4)c2c1
• InChI: InChI=1S/C26H23N3O3.C21H21N3O3.C18H14N2O2.C17H11FN2O2.C12H9F3N2.C11H9BrN2/c1-3-29-24-15-21(31-2)13-14-22(24)23(16-27)25(29)19-9-11-20(12-10-19)28-26(30)32-17-18-7-5-4-6-8-18;1-4-24-19-12-16(26-3)10-11-17(19)18(13-22)20(24)14-6-8-15(9-7-14)23-21(25)27-5-2;1-11-3-5-14-15(9-19)12(2)20(16(14)7-11)13-4-6-17-18(8-13)22-10-21-17;1-10-14(8-19)13-4-2-11(18)6-15(13)20(10)12-3-5-16-17(7-12)22-9-21-16;1-2-17-7-8(6-16)10-4-3-9(5-11(10)17)12(13,14)15;1-2-14-7-8(6-13)10-4-3-9(12)5-11(10)14/h4-15H,3,17H2,1-2H3,(H,28,30);6-12H,4-5H2,1-3H3,(H,23,25);3-8H,10H2,1-2H3;2-7H,9H2,1H3;3-5,7H,2H2,1H3;3-5,7H,2H2,1H3
• InChIKey: RWHZICNJGFYMQC-UHFFFAOYSA-N
• XLogP: 25.11
• TPSA: 304.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1860.83
LogP ≤ 5	25.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-fluoro-2-methylindole-3-carbonitrile;benzyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-fluoro-2-methylindole-3-carbonitrile;benzyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile (CID 160747040) is 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-fluoro-2-methylindole-3-carbonitrile;benzyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-fluoro-2-methylindole-3-carbonitrile;benzyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-fluoro-2-methylindole-3-carbonitrile;benzyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile is CCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1.CCn1c(-c2ccc(NC(=O)OCc3ccccc3)cc2)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2ccc(Br)cc21.CCn1cc(C#N)c2ccc(C(F)(F)F)cc21.Cc1c(C#N)c2ccc(F)cc2n1-c1ccc2c(c1)OCO2.Cc1ccc2c(C#N)c(C)n(-c3ccc4c(c3)OCO4)c2c1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-fluoro-2-methylindole-3-carbonitrile;benzyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile?

The InChIKey is RWHZICNJGFYMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3.C21H21N3O3.C18H14N2O2.C17H11FN2O2.C12H9F3N2.C11H9BrN2/c1-3-29-24-15-21(31-2)13-14-22(24)23(16-27)25(29)19-9-11-20(12-10-19)28-26(30)32-17-18-7-5-4-6-8-18;1-4-24-19-12-16(26-3)10-11-17(19)18(13-22)20(24)14-6-8-15(9-7-14)23-21(25)27-5-2;1-11-3-5-14-15(9-19)12(2)20(16(14)7-11)13-4-6-17-18(8-13)22-10-21-17;1-10-14(8-19)13-4-2-11(18)6-15(13)20(10)12-3-5-16-17(7-12)22-9-21-16;1-2-17-7-8(6-16)10-4-3-9(5-11(10)17)12(13,14)15;1-2-14-7-8(6-13)10-4-3-9(12)5-11(10)14/h4-15H,3,17H2,1-2H3,(H,28,30);6-12H,4-5H2,1-3H3,(H,23,25);3-8H,10H2,1-2H3;2-7H,9H2,1H3;3-5,7H,2H2,1H3;3-5,7H,2H2,1H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-fluoro-2-methylindole-3-carbonitrile;benzyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile?

1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-fluoro-2-methylindole-3-carbonitrile;benzyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile has a molecular weight of 1860.83 g/mol, XLogP of 25.11, 15 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-fluoro-2-methylindole-3-carbonitrile;benzyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile is sourced from PubChem (CID 160747040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).