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

C78H67Br2FN10O9 — CID 158016792

IUPAC1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole
SMILESCCCn1cc(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.N#Cc1cn(-c2ccc3c(c2)OCO3)c2cc(F)ccc12
InChIInChI=1S/C21H20N2O3.C18H18N2O4.C16H9FN2O2.C12H11BrN2.C11H9BrN2/c1-4-23-19-12-16(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/h6-12H,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
InChIKeyCUUFZCXPCILPMJ-UHFFFAOYSA-N
MW1467.26 g/mol
LogP18.99
Rot. Bonds14

About 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;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;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole (PubChem CID 158016792) has the molecular formula C78H67Br2FN10O9 and a molecular weight of 1467.26 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;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole
PubChem CID158016792
Molecular FormulaC78H67Br2FN10O9
Molecular Weight1467.26 g/mol
Exact Mass1464.34
IUPAC Name1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole
SMILESCCCn1cc(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.N#Cc1cn(-c2ccc3c(c2)OCO3)c2cc(F)ccc12
InChIInChI=1S/C21H20N2O3.C18H18N2O4.C16H9FN2O2.C12H11BrN2.C11H9BrN2/c1-4-23-19-12-16(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/h6-12H,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
InChIKeyCUUFZCXPCILPMJ-UHFFFAOYSA-N
XLogP18.99
TPSA235.40 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001467.26
LogP ≤ 518.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole with MolForge

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Related Compounds

Ethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;5-(4-methoxyphenyl)-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;5-propan-2-yl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile
CID 157801835
Ethyl 6-(2,2-difluoroethyl)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;5-(4-methoxyphenyl)-[1,3]dioxolo[4,5-f]indole-7-carbonitrile
CID 158944801
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
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;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile
CID 160922876
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

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;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;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole (CID 158016792) is 1-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carbonitrile;5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;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;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;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.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;ethyl 4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzoate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole?
The InChIKey is CUUFZCXPCILPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3.C18H18N2O4.C16H9FN2O2.C12H11BrN2.C11H9BrN2/c1-4-23-19-12-16(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/h6-12H,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;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;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 1467.26 g/mol, XLogP of 18.99, 14 rotatable bonds, 0 hydrogen bond donors, and 18 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;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 158016792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).