2-(1,3-benzodioxol-5-yl)-6-methoxy-1-methylindole-3-carbonitrile;2-[4-(2-bromoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;3-chloro-N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile

C117H106BrClF6N14O13S2 — CID 159947054

About 2-(1,3-benzodioxol-5-yl)-6-methoxy-1-methylindole-3-carbonitrile;2-[4-(2-bromoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;3-chloro-N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile

2-(1,3-benzodioxol-5-yl)-6-methoxy-1-methylindole-3-carbonitrile;2-[4-(2-bromoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;3-chloro-N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile (PubChem CID 159947054) has the molecular formula C117H106BrClF6N14O13S2 and a molecular weight of 2209.70 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-methoxy-1-methylindole-3-carbonitrile;2-[4-(2-bromoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;3-chloro-N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-6-methoxy-1-methylindole-3-carbonitrile;2-[4-(2-bromoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;3-chloro-N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile
• PubChem CID: 159947054
• Molecular Formula: C117H106BrClF6N14O13S2
• Molecular Weight: 2209.70 g/mol
• Exact Mass: 2206.63
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-6-methoxy-1-methylindole-3-carbonitrile;2-[4-(2-bromoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;3-chloro-N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile
• SMILES: CCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1.CCn1c(-c2ccc(NS(=O)(=O)CCCCl)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(O)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(-c2ccc(OC)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(-c2ccc(OCCBr)cc2)c(C#N)c2ccc(OC)cc21.COc1ccc2c(C#N)c(-c3ccc4c(c3)OCO4)n(C)c2c1
• InChI: InChI=1S/C21H22ClN3O3S.C21H23N3O3S.C20H19BrN2O2.C19H15F3N2O.C18H13F3N2O.C18H14N2O3/c1-3-25-20-13-17(28-2)9-10-18(20)19(14-23)21(25)15-5-7-16(8-6-15)24-29(26,27)12-4-11-22;1-4-12-28(25,26)23-16-8-6-15(7-9-16)21-19(14-22)18-11-10-17(27-3)13-20(18)24(21)5-2;1-3-23-19-12-16(24-2)8-9-17(19)18(13-22)20(23)14-4-6-15(7-5-14)25-11-10-21;1-3-24-17-10-13(19(20,21)22)6-9-15(17)16(11-23)18(24)12-4-7-14(25-2)8-5-12;1-2-23-16-9-12(18(19,20)21)5-8-14(16)15(10-22)17(23)11-3-6-13(24)7-4-11;1-20-15-8-12(21-2)4-5-13(15)14(9-19)18(20)11-3-6-16-17(7-11)23-10-22-16/h5-10,13,24H,3-4,11-12H2,1-2H3;6-11,13,23H,4-5,12H2,1-3H3;4-9,12H,3,10-11H2,1-2H3;4-10H,3H2,1-2H3;3-9,24H,2H2,1H3;3-8H,10H2,1-2H3
• InChIKey: OBPXACAIWWJYEI-UHFFFAOYSA-N
• XLogP: 27.53
• TPSA: 358.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2209.70
LogP ≤ 5	27.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-methoxy-1-methylindole-3-carbonitrile;2-[4-(2-bromoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;3-chloro-N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-methoxy-1-methylindole-3-carbonitrile;2-[4-(2-bromoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;3-chloro-N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile (CID 159947054) is 2-(1,3-benzodioxol-5-yl)-6-methoxy-1-methylindole-3-carbonitrile;2-[4-(2-bromoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;3-chloro-N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-methoxy-1-methylindole-3-carbonitrile;2-[4-(2-bromoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;3-chloro-N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-methoxy-1-methylindole-3-carbonitrile;2-[4-(2-bromoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;3-chloro-N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile is CCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1.CCn1c(-c2ccc(NS(=O)(=O)CCCCl)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(O)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(-c2ccc(OC)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(-c2ccc(OCCBr)cc2)c(C#N)c2ccc(OC)cc21.COc1ccc2c(C#N)c(-c3ccc4c(c3)OCO4)n(C)c2c1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-methoxy-1-methylindole-3-carbonitrile;2-[4-(2-bromoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;3-chloro-N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile?

The InChIKey is OBPXACAIWWJYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S.C21H23N3O3S.C20H19BrN2O2.C19H15F3N2O.C18H13F3N2O.C18H14N2O3/c1-3-25-20-13-17(28-2)9-10-18(20)19(14-23)21(25)15-5-7-16(8-6-15)24-29(26,27)12-4-11-22;1-4-12-28(25,26)23-16-8-6-15(7-9-16)21-19(14-22)18-11-10-17(27-3)13-20(18)24(21)5-2;1-3-23-19-12-16(24-2)8-9-17(19)18(13-22)20(23)14-4-6-15(7-5-14)25-11-10-21;1-3-24-17-10-13(19(20,21)22)6-9-15(17)16(11-23)18(24)12-4-7-14(25-2)8-5-12;1-2-23-16-9-12(18(19,20)21)5-8-14(16)15(10-22)17(23)11-3-6-13(24)7-4-11;1-20-15-8-12(21-2)4-5-13(15)14(9-19)18(20)11-3-6-16-17(7-11)23-10-22-16/h5-10,13,24H,3-4,11-12H2,1-2H3;6-11,13,23H,4-5,12H2,1-3H3;4-9,12H,3,10-11H2,1-2H3;4-10H,3H2,1-2H3;3-9,24H,2H2,1H3;3-8H,10H2,1-2H3.

What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-methoxy-1-methylindole-3-carbonitrile;2-[4-(2-bromoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;3-chloro-N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile?

2-(1,3-benzodioxol-5-yl)-6-methoxy-1-methylindole-3-carbonitrile;2-[4-(2-bromoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;3-chloro-N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile has a molecular weight of 2209.70 g/mol, XLogP of 27.53, 28 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-6-methoxy-1-methylindole-3-carbonitrile;2-[4-(2-bromoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;3-chloro-N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile is sourced from PubChem (CID 159947054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).