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)cyclohexyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;5-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-(4-methoxyphenyl)indole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-(4-ethylphenyl)indole-3-carbonitrile;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile

C160H136BrCl3F4N22O11 — CID 160631596

IUPAC1-(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)cyclohexyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;5-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-(4-methoxyphenyl)indole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-(4-ethylphenyl)indole-3-carbonitrile;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile
SMILESCCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1.CCc1ccc(-n2cc(C#N)c3ccccc32)cc1.CCn1c(C2CCC(NC(=O)OCc3ccccc3)CC2)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2cc(Cl)ccc21.CCn1cc(C#N)c2ccc(Br)cc21.CCn1cc(C#N)c2ccc(C(F)(F)F)cc21.CCn1cc(C#N)c2ccc(Cl)cc21.COc1ccc(-n2cc(C#N)c3ccc(Cl)cc32)cc1.Cc1c(C#N)c2ccc(F)cc2n1-c1ccc2c(c1)OCO2.Cc1ccc2c(C#N)c(C)n(-c3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C26H29N3O3.C21H21N3O3.C18H14N2O2.C17H11FN2O2.C17H14N2.C16H11ClN2O.C12H9F3N2.C11H9BrN2.2C11H9ClN2/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;1-2-13-7-9-15(10-8-13)19-12-14(11-18)16-5-3-4-6-17(16)19;1-20-14-5-3-13(4-6-14)19-10-11(9-18)15-7-2-12(17)8-16(15)19;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;1-2-14-7-8(6-13)10-5-9(12)3-4-11(10)14;1-2-14-7-8(6-13)10-4-3-9(12)5-11(10)14/h4-8,13-15,19-20H,3,9-12,17H2,1-2H3,(H,28,30);6-12H,4-5H2,1-3H3,(H,23,25);3-8H,10H2,1-2H3;2-7H,9H2,1H3;3-10,12H,2H2,1H3;2-8,10H,1H3;3-5,7H,2H2,1H3;3*3-5,7H,2H2,1H3
InChIKeyRHZJWTWPYHRUCH-UHFFFAOYSA-N
MW2805.25 g/mol
LogP39.25
Rot. Bonds21

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)cyclohexyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;5-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-(4-methoxyphenyl)indole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-(4-ethylphenyl)indole-3-carbonitrile;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)cyclohexyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;5-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-(4-methoxyphenyl)indole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-(4-ethylphenyl)indole-3-carbonitrile;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile (PubChem CID 160631596) has the molecular formula C160H136BrCl3F4N22O11 and a molecular weight of 2805.25 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)cyclohexyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;5-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-(4-methoxyphenyl)indole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-(4-ethylphenyl)indole-3-carbonitrile;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-(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)cyclohexyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;5-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-(4-methoxyphenyl)indole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-(4-ethylphenyl)indole-3-carbonitrile;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile
PubChem CID160631596
Molecular FormulaC160H136BrCl3F4N22O11
Molecular Weight2805.25 g/mol
Exact Mass2800.89
IUPAC Name1-(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)cyclohexyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;5-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-(4-methoxyphenyl)indole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-(4-ethylphenyl)indole-3-carbonitrile;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile
SMILESCCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1.CCc1ccc(-n2cc(C#N)c3ccccc32)cc1.CCn1c(C2CCC(NC(=O)OCc3ccccc3)CC2)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2cc(Cl)ccc21.CCn1cc(C#N)c2ccc(Br)cc21.CCn1cc(C#N)c2ccc(C(F)(F)F)cc21.CCn1cc(C#N)c2ccc(Cl)cc21.COc1ccc(-n2cc(C#N)c3ccc(Cl)cc32)cc1.Cc1c(C#N)c2ccc(F)cc2n1-c1ccc2c(c1)OCO2.Cc1ccc2c(C#N)c(C)n(-c3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C26H29N3O3.C21H21N3O3.C18H14N2O2.C17H11FN2O2.C17H14N2.C16H11ClN2O.C12H9F3N2.C11H9BrN2.2C11H9ClN2/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;1-2-13-7-9-15(10-8-13)19-12-14(11-18)16-5-3-4-6-17(16)19;1-20-14-5-3-13(4-6-14)19-10-11(9-18)15-7-2-12(17)8-16(15)19;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;1-2-14-7-8(6-13)10-5-9(12)3-4-11(10)14;1-2-14-7-8(6-13)10-4-3-9(12)5-11(10)14/h4-8,13-15,19-20H,3,9-12,17H2,1-2H3,(H,28,30);6-12H,4-5H2,1-3H3,(H,23,25);3-8H,10H2,1-2H3;2-7H,9H2,1H3;3-10,12H,2H2,1H3;2-8,10H,1H3;3-5,7H,2H2,1H3;3*3-5,7H,2H2,1H3
InChIKeyRHZJWTWPYHRUCH-UHFFFAOYSA-N
XLogP39.25
TPSA428.47 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds21
Heavy Atoms201
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002805.25
LogP ≤ 539.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Analyze 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)cyclohexyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;5-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-(4-methoxyphenyl)indole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-(4-ethylphenyl)indole-3-carbonitrile;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile with MolForge

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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)cyclohexyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;5-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-(4-methoxyphenyl)indole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-(4-ethylphenyl)indole-3-carbonitrile;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)cyclohexyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;5-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-(4-methoxyphenyl)indole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-(4-ethylphenyl)indole-3-carbonitrile;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile (CID 160631596) 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)cyclohexyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;5-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-(4-methoxyphenyl)indole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-(4-ethylphenyl)indole-3-carbonitrile;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)cyclohexyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;5-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-(4-methoxyphenyl)indole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-(4-ethylphenyl)indole-3-carbonitrile;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)cyclohexyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;5-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-(4-methoxyphenyl)indole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-(4-ethylphenyl)indole-3-carbonitrile;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile is CCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1.CCc1ccc(-n2cc(C#N)c3ccccc32)cc1.CCn1c(C2CCC(NC(=O)OCc3ccccc3)CC2)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2cc(Cl)ccc21.CCn1cc(C#N)c2ccc(Br)cc21.CCn1cc(C#N)c2ccc(C(F)(F)F)cc21.CCn1cc(C#N)c2ccc(Cl)cc21.COc1ccc(-n2cc(C#N)c3ccc(Cl)cc32)cc1.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)cyclohexyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;5-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-(4-methoxyphenyl)indole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-(4-ethylphenyl)indole-3-carbonitrile;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile?
The InChIKey is RHZJWTWPYHRUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3.C21H21N3O3.C18H14N2O2.C17H11FN2O2.C17H14N2.C16H11ClN2O.C12H9F3N2.C11H9BrN2.2C11H9ClN2/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;1-2-13-7-9-15(10-8-13)19-12-14(11-18)16-5-3-4-6-17(16)19;1-20-14-5-3-13(4-6-14)19-10-11(9-18)15-7-2-12(17)8-16(15)19;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;1-2-14-7-8(6-13)10-5-9(12)3-4-11(10)14;1-2-14-7-8(6-13)10-4-3-9(12)5-11(10)14/h4-8,13-15,19-20H,3,9-12,17H2,1-2H3,(H,28,30);6-12H,4-5H2,1-3H3,(H,23,25);3-8H,10H2,1-2H3;2-7H,9H2,1H3;3-10,12H,2H2,1H3;2-8,10H,1H3;3-5,7H,2H2,1H3;3*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)cyclohexyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;5-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-(4-methoxyphenyl)indole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-(4-ethylphenyl)indole-3-carbonitrile;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)cyclohexyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;5-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-(4-methoxyphenyl)indole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-(4-ethylphenyl)indole-3-carbonitrile;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile has a molecular weight of 2805.25 g/mol, XLogP of 39.25, 21 rotatable bonds, 2 hydrogen bond donors, and 31 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)cyclohexyl]carbamate;6-bromo-1-ethylindole-3-carbonitrile;5-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-ethylindole-3-carbonitrile;6-chloro-1-(4-methoxyphenyl)indole-3-carbonitrile;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-(4-ethylphenyl)indole-3-carbonitrile;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile is sourced from PubChem (CID 160631596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).