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-(2-hydroxyethoxy)phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-methoxyethoxy)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile

C140H138BrClN16O18S3 — CID 158605564

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-(2-hydroxyethoxy)phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-methoxyethoxy)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)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-(2-hydroxyethoxy)phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-methoxyethoxy)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile (PubChem CID 158605564) has the molecular formula C140H138BrClN16O18S3 and a molecular weight of 2544.30 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-(2-hydroxyethoxy)phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-methoxyethoxy)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)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-(2-hydroxyethoxy)phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-methoxyethoxy)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile
• PubChem CID: 158605564
• Molecular Formula: C140H138BrClN16O18S3
• Molecular Weight: 2544.30 g/mol
• Exact Mass: 2540.84
• 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-(2-hydroxyethoxy)phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-methoxyethoxy)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)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(OCCBr)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OCCO)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OCCOC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(SC)cc2)c(C#N)c2ccc(OC)cc21.COc1ccc2c(C#N)c(-c3ccc4c(c3)OCO4)n(C)c2c1
• InChI: InChI=1S/C21H22ClN3O3S.C21H23N3O3S.C21H22N2O3.C20H19BrN2O2.C20H20N2O3.C19H18N2OS.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;1-4-23-20-13-17(25-3)9-10-18(20)19(14-22)21(23)15-5-7-16(8-6-15)26-12-11-24-2;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;1-3-22-19-12-16(24-2)8-9-17(19)18(13-21)20(22)14-4-6-15(7-5-14)25-11-10-23;1-4-21-18-11-14(22-2)7-10-16(18)17(12-20)19(21)13-5-8-15(23-3)9-6-13;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;5-10,13H,4,11-12H2,1-3H3;4-9,12H,3,10-11H2,1-2H3;4-9,12,23H,3,10-11H2,1-2H3;5-11H,4H2,1-3H3;3-8H,10H2,1-2H3
• InChIKey: HWEFTCCKYCZOAC-UHFFFAOYSA-N
• XLogP: 30.12
• TPSA: 433.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 40
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2544.30
LogP ≤ 5	30.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-hydroxyethoxy)phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-methoxyethoxy)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)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-(2-hydroxyethoxy)phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-methoxyethoxy)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile (CID 158605564) 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-(2-hydroxyethoxy)phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-methoxyethoxy)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)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-(2-hydroxyethoxy)phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-methoxyethoxy)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)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-(2-hydroxyethoxy)phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-methoxyethoxy)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)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(OCCBr)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OCCO)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OCCOC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(SC)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-(2-hydroxyethoxy)phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-methoxyethoxy)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile?

The InChIKey is HWEFTCCKYCZOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S.C21H23N3O3S.C21H22N2O3.C20H19BrN2O2.C20H20N2O3.C19H18N2OS.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;1-4-23-20-13-17(25-3)9-10-18(20)19(14-22)21(23)15-5-7-16(8-6-15)26-12-11-24-2;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;1-3-22-19-12-16(24-2)8-9-17(19)18(13-21)20(22)14-4-6-15(7-5-14)25-11-10-23;1-4-21-18-11-14(22-2)7-10-16(18)17(12-20)19(21)13-5-8-15(23-3)9-6-13;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;5-10,13H,4,11-12H2,1-3H3;4-9,12H,3,10-11H2,1-2H3;4-9,12,23H,3,10-11H2,1-2H3;5-11H,4H2,1-3H3;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-(2-hydroxyethoxy)phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-methoxyethoxy)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)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-(2-hydroxyethoxy)phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-methoxyethoxy)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile has a molecular weight of 2544.30 g/mol, XLogP of 30.12, 40 rotatable bonds, 3 hydrogen bond donors, and 33 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-(2-hydroxyethoxy)phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-methoxyethoxy)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylsulfanylphenyl)indole-3-carbonitrile is sourced from PubChem (CID 158605564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).