1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole

C103H84Br2Cl2FN13O11S — CID 160619184

About 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole

1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole (PubChem CID 160619184) has the molecular formula C103H84Br2Cl2FN13O11S and a molecular weight of 1961.66 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole
• PubChem CID: 160619184
• Molecular Formula: C103H84Br2Cl2FN13O11S
• Molecular Weight: 1961.66 g/mol
• Exact Mass: 1957.39
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole
• SMILES: CCCn1cc(C#N)c2cc(Br)ccc21.CCOC(=O)c1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1.CCn1c(-c2ccc(OC)cc2)c([N+](=O)[O-])c2ccc(OC)cc21.CCn1cc(C#N)c2cc(Br)ccc21.COc1ccc(-n2cc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)c3ccc(C(N)=O)cc32)cc1.N#Cc1cn(-c2ccc3c(c2)OCO3)c2cc(F)ccc12
• InChI: InChI=1S/C25H17Cl2N3O2S.C21H20N2O3.C18H18N2O4.C16H9FN2O2.C12H11BrN2.C11H9BrN2/c1-32-17-6-4-16(5-7-17)30-12-19(18-8-2-15(24(28)31)11-23(18)30)25-29-22(13-33-25)14-3-9-20(26)21(27)10-14;1-4-23-19-12-16(25-3)10-11-17(19)18(13-22)20(23)14-6-8-15(9-7-14)21(24)26-5-2;1-4-19-16-11-14(24-3)9-10-15(16)18(20(21)22)17(19)12-5-7-13(23-2)8-6-12;17-11-1-3-13-10(7-18)8-19(14(13)5-11)12-2-4-15-16(6-12)21-9-20-15;1-2-5-15-8-9(7-14)11-6-10(13)3-4-12(11)15;1-2-14-7-8(6-13)10-5-9(12)3-4-11(10)14/h2-13H,1H3,(H2,28,31);6-12H,4-5H2,1-3H3;5-11H,4H2,1-3H3;1-6,8H,9H2;3-4,6,8H,2,5H2,1H3;3-5,7H,2H2,1H3
• InChIKey: RGMDSBGGXAMIBM-UHFFFAOYSA-N
• XLogP: 25.82
• TPSA: 305.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1961.66
LogP ≤ 5	25.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole (CID 160619184) is 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole is CCCn1cc(C#N)c2cc(Br)ccc21.CCOC(=O)c1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1.CCn1c(-c2ccc(OC)cc2)c([N+](=O)[O-])c2ccc(OC)cc21.CCn1cc(C#N)c2cc(Br)ccc21.COc1ccc(-n2cc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)c3ccc(C(N)=O)cc32)cc1.N#Cc1cn(-c2ccc3c(c2)OCO3)c2cc(F)ccc12.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole?

The InChIKey is RGMDSBGGXAMIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N3O2S.C21H20N2O3.C18H18N2O4.C16H9FN2O2.C12H11BrN2.C11H9BrN2/c1-32-17-6-4-16(5-7-17)30-12-19(18-8-2-15(24(28)31)11-23(18)30)25-29-22(13-33-25)14-3-9-20(26)21(27)10-14;1-4-23-19-12-16(25-3)10-11-17(19)18(13-22)20(23)14-6-8-15(9-7-14)21(24)26-5-2;1-4-19-16-11-14(24-3)9-10-15(16)18(20(21)22)17(19)12-5-7-13(23-2)8-6-12;17-11-1-3-13-10(7-18)8-19(14(13)5-11)12-2-4-15-16(6-12)21-9-20-15;1-2-5-15-8-9(7-14)11-6-10(13)3-4-12(11)15;1-2-14-7-8(6-13)10-5-9(12)3-4-11(10)14/h2-13H,1H3,(H2,28,31);6-12H,4-5H2,1-3H3;5-11H,4H2,1-3H3;1-6,8H,9H2;3-4,6,8H,2,5H2,1H3;3-5,7H,2H2,1H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole?

1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole has a molecular weight of 1961.66 g/mol, XLogP of 25.82, 19 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole is sourced from PubChem (CID 160619184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).