1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;6-bromo-1-ethyl-2-methylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide

C106H93Br2N15O11S2 — CID 158622636

About 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;6-bromo-1-ethyl-2-methylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide

1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;6-bromo-1-ethyl-2-methylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide (PubChem CID 158622636) has the molecular formula C106H93Br2N15O11S2 and a molecular weight of 1976.95 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;6-bromo-1-ethyl-2-methylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;6-bromo-1-ethyl-2-methylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide
• PubChem CID: 158622636
• Molecular Formula: C106H93Br2N15O11S2
• Molecular Weight: 1976.95 g/mol
• Exact Mass: 1973.50
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;6-bromo-1-ethyl-2-methylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide
• SMILES: CCn1c(-c2ccc(NC(C)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(NS(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NS(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C)c(C#N)c2ccc(Br)cc21.COc1ccc(-n2cc(C#N)c3ccc(Br)cc32)cc1.Cc1ccc2c(C#N)c(C)n(-c3ccc4c(c3)OCO4)c2c1
• InChI: InChI=1S/C21H19N3O3S.C20H19N3O2.C19H19N3O3S.C18H14N2O2.C16H11BrN2O.C12H11BrN2/c1-4-24-20(19(14-22)18-11-10-17(27-2)13-21(18)24)12-7-15-5-8-16(9-6-15)23-28(3,25)26;1-4-23-19-11-16(25-3)9-10-17(19)18(12-21)20(23)14-5-7-15(8-6-14)22-13(2)24;1-4-22-18-11-15(25-2)9-10-16(18)17(12-20)19(22)13-5-7-14(8-6-13)21-26(3,23)24;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;1-20-14-5-3-13(4-6-14)19-10-11(9-18)15-7-2-12(17)8-16(15)19;1-3-15-8(2)11(7-14)10-5-4-9(13)6-12(10)15/h5-6,8-11,13,23H,4H2,1-3H3;5-11H,4H2,1-3H3,(H,22,24);5-11,21H,4H2,1-3H3;3-8H,10H2,1-2H3;2-8,10H,1H3;4-6H,3H2,1-2H3
• InChIKey: HYEQLDYVBNXPOB-UHFFFAOYSA-N
• XLogP: 22.78
• TPSA: 349.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1976.95
LogP ≤ 5	22.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;6-bromo-1-ethyl-2-methylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;6-bromo-1-ethyl-2-methylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide (CID 158622636) is 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;6-bromo-1-ethyl-2-methylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;6-bromo-1-ethyl-2-methylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;6-bromo-1-ethyl-2-methylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide is CCn1c(-c2ccc(NC(C)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(NS(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NS(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C)c(C#N)c2ccc(Br)cc21.COc1ccc(-n2cc(C#N)c3ccc(Br)cc32)cc1.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;6-bromo-1-ethyl-2-methylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide?

The InChIKey is HYEQLDYVBNXPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S.C20H19N3O2.C19H19N3O3S.C18H14N2O2.C16H11BrN2O.C12H11BrN2/c1-4-24-20(19(14-22)18-11-10-17(27-2)13-21(18)24)12-7-15-5-8-16(9-6-15)23-28(3,25)26;1-4-23-19-11-16(25-3)9-10-17(19)18(12-21)20(23)14-5-7-15(8-6-14)22-13(2)24;1-4-22-18-11-15(25-2)9-10-16(18)17(12-20)19(22)13-5-7-14(8-6-13)21-26(3,23)24;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;1-20-14-5-3-13(4-6-14)19-10-11(9-18)15-7-2-12(17)8-16(15)19;1-3-15-8(2)11(7-14)10-5-4-9(13)6-12(10)15/h5-6,8-11,13,23H,4H2,1-3H3;5-11H,4H2,1-3H3,(H,22,24);5-11,21H,4H2,1-3H3;3-8H,10H2,1-2H3;2-8,10H,1H3;4-6H,3H2,1-2H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;6-bromo-1-ethyl-2-methylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide?

1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;6-bromo-1-ethyl-2-methylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide has a molecular weight of 1976.95 g/mol, XLogP of 22.78, 17 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;6-bromo-1-ethyl-2-methylindole-3-carbonitrile;6-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 158622636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).