1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile

C171H150Br2ClFN22O19 — CID 161471150

About 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile

1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile (PubChem CID 161471150) has the molecular formula C171H150Br2ClFN22O19 and a molecular weight of 3031.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile
• PubChem CID: 161471150
• Molecular Formula: C171H150Br2ClFN22O19
• Molecular Weight: 3031.47 g/mol
• Exact Mass: 3026.95
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile
• SMILES: CCCn1cc(C#N)c2cc(Br)ccc21.CCOC(=O)c1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1.CCn1c(-c2ccc(C(=O)N3CCCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)N3CCOCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OC)cc2)c([N+](=O)[O-])c2ccc(OC)cc21.CCn1cc(-c2cc(-c3ccc(OC)cc3)on2)c2ccc(OC)cc21.CCn1cc(C#N)c2cc(Br)ccc21.Cc1ccc2c(C#N)cn(-c3ccc4c(c3)OCO4)c2c1.N#Cc1c[nH]c2cc(Cl)ccc12.N#Cc1cn(-c2ccc3c(c2)OCO3)c2cc(F)ccc12
• InChI: InChI=1S/C23H23N3O3.C23H23N3O2.2C21H20N2O3.C18H18N2O4.C17H12N2O2.C16H9FN2O2.C12H11BrN2.C11H9BrN2.C9H5ClN2/c1-3-26-21-14-18(28-2)8-9-19(21)20(15-24)22(26)16-4-6-17(7-5-16)23(27)25-10-12-29-13-11-25;1-3-26-21-14-18(28-2)10-11-19(21)20(15-24)22(26)16-6-8-17(9-7-16)23(27)25-12-4-5-13-25;1-4-23-13-18(17-10-9-16(25-3)11-20(17)23)19-12-21(26-22-19)14-5-7-15(24-2)8-6-14;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;1-11-2-4-14-12(8-18)9-19(15(14)6-11)13-3-5-16-17(7-13)21-10-20-16;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;10-7-1-2-8-6(4-11)5-12-9(8)3-7/h4-9,14H,3,10-13H2,1-2H3;6-11,14H,3-5,12-13H2,1-2H3;5-13H,4H2,1-3H3;6-12H,4-5H2,1-3H3;5-11H,4H2,1-3H3;2-7,9H,10H2,1H3;1-6,8H,9H2;3-4,6,8H,2,5H2,1H3;3-5,7H,2H2,1H3;1-3,5,12H
• InChIKey: WDCGLEVDSOAYJB-UHFFFAOYSA-N
• XLogP: 38.35
• TPSA: 497.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 28
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3031.47
LogP ≤ 5	38.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

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;1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile (CID 161471150) is 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile is CCCn1cc(C#N)c2cc(Br)ccc21.CCOC(=O)c1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1.CCn1c(-c2ccc(C(=O)N3CCCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)N3CCOCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OC)cc2)c([N+](=O)[O-])c2ccc(OC)cc21.CCn1cc(-c2cc(-c3ccc(OC)cc3)on2)c2ccc(OC)cc21.CCn1cc(C#N)c2cc(Br)ccc21.Cc1ccc2c(C#N)cn(-c3ccc4c(c3)OCO4)c2c1.N#Cc1c[nH]c2cc(Cl)ccc12.N#Cc1cn(-c2ccc3c(c2)OCO3)c2cc(F)ccc12.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile?

The InChIKey is WDCGLEVDSOAYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3.C23H23N3O2.2C21H20N2O3.C18H18N2O4.C17H12N2O2.C16H9FN2O2.C12H11BrN2.C11H9BrN2.C9H5ClN2/c1-3-26-21-14-18(28-2)8-9-19(21)20(15-24)22(26)16-4-6-17(7-5-16)23(27)25-10-12-29-13-11-25;1-3-26-21-14-18(28-2)10-11-19(21)20(15-24)22(26)16-6-8-17(9-7-16)23(27)25-12-4-5-13-25;1-4-23-13-18(17-10-9-16(25-3)11-20(17)23)19-12-21(26-22-19)14-5-7-15(24-2)8-6-14;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;1-11-2-4-14-12(8-18)9-19(15(14)6-11)13-3-5-16-17(7-13)21-10-20-16;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;10-7-1-2-8-6(4-11)5-12-9(8)3-7/h4-9,14H,3,10-13H2,1-2H3;6-11,14H,3-5,12-13H2,1-2H3;5-13H,4H2,1-3H3;6-12H,4-5H2,1-3H3;5-11H,4H2,1-3H3;2-7,9H,10H2,1H3;1-6,8H,9H2;3-4,6,8H,2,5H2,1H3;3-5,7H,2H2,1H3;1-3,5,12H.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile?

1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile has a molecular weight of 3031.47 g/mol, XLogP of 38.35, 28 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile is sourced from PubChem (CID 161471150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).