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

C91H78F3N7O14 — CID 158944801

About 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

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 (PubChem CID 158944801) has the molecular formula C91H78F3N7O14 and a molecular weight of 1550.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158944801
• Molecular Formula: C91H78F3N7O14
• Molecular Weight: 1550.65 g/mol
• Exact Mass: 1549.56
• IUPAC Name: 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
• SMILES: CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2cc(CC(F)F)ccc12.CCn1cc(C#N)c2cc3c(cc21)OCO3.COc1ccc(-n2cc(C#N)c3cc4c(cc32)OCO4)cc1.COc1ccc(-n2cc(C(=O)c3ccc(F)cc3)c3ccc(OC)cc32)cc1.COc1ccc(-n2cc(C(C)=O)c3ccc(OC)cc32)cc1
• InChI: InChI=1S/C23H18FNO3.C21H21F2NO3.C18H17NO3.C17H12N2O3.C12H10N2O2/c1-27-18-9-7-17(8-10-18)25-14-21(20-12-11-19(28-2)13-22(20)25)23(26)15-3-5-16(24)6-4-15;1-4-27-21(25)20-13(2)24(15-6-8-16(26-3)9-7-15)18-11-14(12-19(22)23)5-10-17(18)20;1-12(20)17-11-19(13-4-6-14(21-2)7-5-13)18-10-15(22-3)8-9-16(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;1-2-14-6-8(5-13)9-3-11-12(4-10(9)14)16-7-15-11/h3-14H,1-2H3;5-11,19H,4,12H2,1-3H3;4-11H,1-3H3;2-7,9H,10H2,1H3;3-4,6H,2,7H2,1H3
• InChIKey: JKRNGCYKEDGDML-UHFFFAOYSA-N
• XLogP: 19.30
• TPSA: 224.97 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1550.65
LogP ≤ 5	19.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2cc(CC(F)F)ccc12.CCn1cc(C#N)c2cc3c(cc21)OCO3.COc1ccc(-n2cc(C#N)c3cc4c(cc32)OCO4)cc1.COc1ccc(-n2cc(C(=O)c3ccc(F)cc3)c3ccc(OC)cc32)cc1.COc1ccc(-n2cc(C(C)=O)c3ccc(OC)cc32)cc1.

What is the InChIKey of 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?

The InChIKey is JKRNGCYKEDGDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO3.C21H21F2NO3.C18H17NO3.C17H12N2O3.C12H10N2O2/c1-27-18-9-7-17(8-10-18)25-14-21(20-12-11-19(28-2)13-22(20)25)23(26)15-3-5-16(24)6-4-15;1-4-27-21(25)20-13(2)24(15-6-8-16(26-3)9-7-15)18-11-14(12-19(22)23)5-10-17(18)20;1-12(20)17-11-19(13-4-6-14(21-2)7-5-13)18-10-15(22-3)8-9-16(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;1-2-14-6-8(5-13)9-3-11-12(4-10(9)14)16-7-15-11/h3-14H,1-2H3;5-11,19H,4,12H2,1-3H3;4-11H,1-3H3;2-7,9H,10H2,1H3;3-4,6H,2,7H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 1550.65 g/mol, XLogP of 19.30, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158944801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).