2-(4-aminophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl N-(3-cyano-1-ethyl-6-nitroindol-2-yl)carbamate;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

C104H95F7N18O14 — CID 161341550

About 2-(4-aminophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl N-(3-cyano-1-ethyl-6-nitroindol-2-yl)carbamate;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

2-(4-aminophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl N-(3-cyano-1-ethyl-6-nitroindol-2-yl)carbamate;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 (PubChem CID 161341550) has the molecular formula C104H95F7N18O14 and a molecular weight of 1954.00 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl N-(3-cyano-1-ethyl-6-nitroindol-2-yl)carbamate;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.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl N-(3-cyano-1-ethyl-6-nitroindol-2-yl)carbamate;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
• PubChem CID: 161341550
• Molecular Formula: C104H95F7N18O14
• Molecular Weight: 1954.00 g/mol
• Exact Mass: 1952.72
• IUPAC Name: 2-(4-aminophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl N-(3-cyano-1-ethyl-6-nitroindol-2-yl)carbamate;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
• SMILES: CC(C)n1cc(C#N)c2cc3c(cc21)OCCO3.CCOC(=O)Nc1c(C#N)c2ccc([N+](=O)[O-])cc2n1CC.CCc1nnc(-c2cn(CC)c3cc(OC)ccc23)o1.CCn1c(-c2ccc(N)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OC(F)(F)F)cc2)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2cc3c(cc21)OCCO3.N#Cc1cn(C(F)F)c2cc(OC(F)F)ccc12
• InChI: InChI=1S/C19H15F3N2O2.C18H17N3O.C15H17N3O2.C14H14N4O4.C14H14N2O2.C13H12N2O2.C11H6F4N2O/c1-3-24-17-10-14(25-2)8-9-15(17)16(11-23)18(24)12-4-6-13(7-5-12)26-19(20,21)22;1-3-21-17-10-14(22-2)8-9-15(17)16(11-19)18(21)12-4-6-13(20)7-5-12;1-4-14-16-17-15(20-14)12-9-18(5-2)13-8-10(19-3)6-7-11(12)13;1-3-17-12-7-9(18(20)21)5-6-10(12)11(8-15)13(17)16-14(19)22-4-2;1-9(2)16-8-10(7-15)11-5-13-14(6-12(11)16)18-4-3-17-13;1-2-15-8-9(7-14)10-5-12-13(6-11(10)15)17-4-3-16-12;12-10(13)17-5-6(4-16)8-2-1-7(3-9(8)17)18-11(14)15/h4-10H,3H2,1-2H3;4-10H,3,20H2,1-2H3;6-9H,4-5H2,1-3H3;5-7H,3-4H2,1-2H3,(H,16,19);5-6,8-9H,3-4H2,1-2H3;5-6,8H,2-4H2,1H3;1-3,5,10-11H
• InChIKey: ZBYXMMMPDANIFF-UHFFFAOYSA-N
• XLogP: 23.87
• TPSA: 406.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1954.00
LogP ≤ 5	23.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-(4-aminophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl N-(3-cyano-1-ethyl-6-nitroindol-2-yl)carbamate;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?

The IUPAC name of 2-(4-aminophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl N-(3-cyano-1-ethyl-6-nitroindol-2-yl)carbamate;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 161341550) is 2-(4-aminophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl N-(3-cyano-1-ethyl-6-nitroindol-2-yl)carbamate;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.

What is the SMILES notation for 2-(4-aminophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl N-(3-cyano-1-ethyl-6-nitroindol-2-yl)carbamate;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?

The canonical SMILES for 2-(4-aminophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl N-(3-cyano-1-ethyl-6-nitroindol-2-yl)carbamate;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 is CC(C)n1cc(C#N)c2cc3c(cc21)OCCO3.CCOC(=O)Nc1c(C#N)c2ccc([N+](=O)[O-])cc2n1CC.CCc1nnc(-c2cn(CC)c3cc(OC)ccc23)o1.CCn1c(-c2ccc(N)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OC(F)(F)F)cc2)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2cc3c(cc21)OCCO3.N#Cc1cn(C(F)F)c2cc(OC(F)F)ccc12.

What is the InChIKey of 2-(4-aminophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl N-(3-cyano-1-ethyl-6-nitroindol-2-yl)carbamate;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?

The InChIKey is ZBYXMMMPDANIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O2.C18H17N3O.C15H17N3O2.C14H14N4O4.C14H14N2O2.C13H12N2O2.C11H6F4N2O/c1-3-24-17-10-14(25-2)8-9-15(17)16(11-23)18(24)12-4-6-13(7-5-12)26-19(20,21)22;1-3-21-17-10-14(22-2)8-9-15(17)16(11-19)18(21)12-4-6-13(20)7-5-12;1-4-14-16-17-15(20-14)12-9-18(5-2)13-8-10(19-3)6-7-11(12)13;1-3-17-12-7-9(18(20)21)5-6-10(12)11(8-15)13(17)16-14(19)22-4-2;1-9(2)16-8-10(7-15)11-5-13-14(6-12(11)16)18-4-3-17-13;1-2-15-8-9(7-14)10-5-12-13(6-11(10)15)17-4-3-16-12;12-10(13)17-5-6(4-16)8-2-1-7(3-9(8)17)18-11(14)15/h4-10H,3H2,1-2H3;4-10H,3,20H2,1-2H3;6-9H,4-5H2,1-3H3;5-7H,3-4H2,1-2H3,(H,16,19);5-6,8-9H,3-4H2,1-2H3;5-6,8H,2-4H2,1H3;1-3,5,10-11H.

What are the key properties of 2-(4-aminophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl N-(3-cyano-1-ethyl-6-nitroindol-2-yl)carbamate;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?

2-(4-aminophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl N-(3-cyano-1-ethyl-6-nitroindol-2-yl)carbamate;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 has a molecular weight of 1954.00 g/mol, XLogP of 23.87, 20 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl N-(3-cyano-1-ethyl-6-nitroindol-2-yl)carbamate;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 is sourced from PubChem (CID 161341550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).