ethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-[5-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;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

C80H70F2N8O14 — CID 158696938

IUPACethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-[5-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;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
SMILESCC(C)n1cc(C#N)c2cc3c(cc21)OCO3.CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2cc(OC(F)F)ccc12.CCn1cc(C#N)c2cc3c(cc21)OCO3.COc1ccc(-n2cc(C#N)c3cc4c(cc32)OCO4)cc1.COc1ccc(-n2cc(C(C)=O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C20H19F2NO4.C18H17NO3.C17H12N2O3.C13H12N2O2.C12H10N2O2/c1-4-26-19(24)18-12(2)23(13-5-7-14(25-3)8-6-13)17-11-15(27-20(21)22)9-10-16(17)18;1-12(20)17-11-19(13-4-6-14(21-2)7-5-13)18-9-8-15(22-3)10-16(17)18;1-20-13-4-2-12(3-5-13)19-9-11(8-18)14-6-16-17(7-15(14)19)22-10-21-16;1-8(2)15-6-9(5-14)10-3-12-13(4-11(10)15)17-7-16-12;1-2-14-6-8(5-13)9-3-11-12(4-10(9)14)16-7-15-11/h5-11,20H,4H2,1-3H3;4-11H,1-3H3;2-7,9H,10H2,1H3;3-4,6,8H,7H2,1-2H3;3-4,6H,2,7H2,1H3
InChIKeyIHBIVXDJRNGLPV-UHFFFAOYSA-N
MW1405.48 g/mol
LogP16.90
Rot. Bonds14

About ethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-[5-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;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

ethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-[5-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;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 (PubChem CID 158696938) has the molecular formula C80H70F2N8O14 and a molecular weight of 1405.48 g/mol. Its IUPAC name is ethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-[5-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;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.

Molecular Properties

Compound Nameethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-[5-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;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
PubChem CID158696938
Molecular FormulaC80H70F2N8O14
Molecular Weight1405.48 g/mol
Exact Mass1404.50
IUPAC Nameethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-[5-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;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
SMILESCC(C)n1cc(C#N)c2cc3c(cc21)OCO3.CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2cc(OC(F)F)ccc12.CCn1cc(C#N)c2cc3c(cc21)OCO3.COc1ccc(-n2cc(C#N)c3cc4c(cc32)OCO4)cc1.COc1ccc(-n2cc(C(C)=O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C20H19F2NO4.C18H17NO3.C17H12N2O3.C13H12N2O2.C12H10N2O2/c1-4-26-19(24)18-12(2)23(13-5-7-14(25-3)8-6-13)17-11-15(27-20(21)22)9-10-16(17)18;1-12(20)17-11-19(13-4-6-14(21-2)7-5-13)18-9-8-15(22-3)10-16(17)18;1-20-13-4-2-12(3-5-13)19-9-11(8-18)14-6-16-17(7-15(14)19)22-10-21-16;1-8(2)15-6-9(5-14)10-3-12-13(4-11(10)15)17-7-16-12;1-2-14-6-8(5-13)9-3-11-12(4-10(9)14)16-7-15-11/h5-11,20H,4H2,1-3H3;4-11H,1-3H3;2-7,9H,10H2,1H3;3-4,6,8H,7H2,1-2H3;3-4,6H,2,7H2,1H3
InChIKeyIHBIVXDJRNGLPV-UHFFFAOYSA-N
XLogP16.90
TPSA240.92 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.48
LogP ≤ 516.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze ethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-[5-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;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 with MolForge

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Related Compounds

Methyl 6-(3-{[4-(benzyloxy)phenyl](phenyl)carbamoyl}-1H-indol-1-yl)-2,2-difluoro-2H-1,3-benzodioxole-5-carboxylate
CID 121362692
Ethyl 2-[5-[1-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-3-[7-[4-(5-fluoro-1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-5-methyl-[1,3]dioxolo[4,5-f]indol-2-yl]propan-2-yl]-[1,3]dioxolo[4,5-f]indol-7-yl]-2-oxoacetate
CID 142528898
2-[2-(1,3-Benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-pyridin-2-ylethynyl)indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile
CID 157230836
2-(4-Aminophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;2-ethyl-5-(1-ethyl-6-methoxyindol-3-yl)-1,3,4-oxadiazole;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
CID 158291001
(10R)-10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide;ethyl (10R)-10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate
CID 159276505
6-(Difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
CID 159683440
6-(2,2-Difluoroethyl)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;2-ethyl-5-(1-ethyl-6-methoxyindol-3-yl)-1,3,4-oxadiazole;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
CID 160004022
(10R)-10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;(10R)-10-(1,3-benzodioxol-5-yl)-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;ethyl (10R)-10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate
CID 161222770
6-(Difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
CID 161297032
6-(Difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;5-(difluoromethoxy)-3-(1-ethoxyethenyl)-1-(4-methoxyphenyl)-2-methylindole;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;2-ethyl-5-(1-ethyl-6-methoxyindol-3-yl)-1,3,4-oxadiazole;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
CID 161344472
6-(Difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;ethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;2-ethyl-5-(1-ethyl-6-methoxyindol-3-yl)-1,3,4-oxadiazole;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
CID 161497784
2-(1,3-Benzodioxol-5-yl)-1-[4-[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]oxyphenyl]ethanone;1-[4-[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]oxyphenyl]-2-(3-fluorophenyl)ethanone;1-[4-[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]oxyphenyl]-2-(4-fluorophenyl)ethanone;1-[4-[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]oxyphenyl]-2-(4-methoxyphenyl)ethanone
CID 157207983

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-[5-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;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?
The IUPAC name of ethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-[5-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;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 158696938) is ethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-[5-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;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.
What is the SMILES notation for ethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-[5-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;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?
The canonical SMILES for ethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-[5-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;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 is CC(C)n1cc(C#N)c2cc3c(cc21)OCO3.CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2cc(OC(F)F)ccc12.CCn1cc(C#N)c2cc3c(cc21)OCO3.COc1ccc(-n2cc(C#N)c3cc4c(cc32)OCO4)cc1.COc1ccc(-n2cc(C(C)=O)c3cc(OC)ccc32)cc1.
What is the InChIKey of ethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-[5-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;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?
The InChIKey is IHBIVXDJRNGLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO4.C18H17NO3.C17H12N2O3.C13H12N2O2.C12H10N2O2/c1-4-26-19(24)18-12(2)23(13-5-7-14(25-3)8-6-13)17-11-15(27-20(21)22)9-10-16(17)18;1-12(20)17-11-19(13-4-6-14(21-2)7-5-13)18-9-8-15(22-3)10-16(17)18;1-20-13-4-2-12(3-5-13)19-9-11(8-18)14-6-16-17(7-15(14)19)22-10-21-16;1-8(2)15-6-9(5-14)10-3-12-13(4-11(10)15)17-7-16-12;1-2-14-6-8(5-13)9-3-11-12(4-10(9)14)16-7-15-11/h5-11,20H,4H2,1-3H3;4-11H,1-3H3;2-7,9H,10H2,1H3;3-4,6,8H,7H2,1-2H3;3-4,6H,2,7H2,1H3.
What are the key properties of ethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-[5-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;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?
ethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-[5-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;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 has a molecular weight of 1405.48 g/mol, XLogP of 16.90, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-[5-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;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 is sourced from PubChem (CID 158696938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).