5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-ethyl-5-nitro-3-phenylindole;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

C76H65N9O12 — CID 158064808

About 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-ethyl-5-nitro-3-phenylindole;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

5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-ethyl-5-nitro-3-phenylindole;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 158064808) has the molecular formula C76H65N9O12 and a molecular weight of 1296.41 g/mol. Its IUPAC name is 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-ethyl-5-nitro-3-phenylindole;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 Name: 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-ethyl-5-nitro-3-phenylindole;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: 158064808
• Molecular Formula: C76H65N9O12
• Molecular Weight: 1296.41 g/mol
• Exact Mass: 1295.48
• IUPAC Name: 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-ethyl-5-nitro-3-phenylindole;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
• SMILES: CC(C)n1cc(C#N)c2cc3c(cc21)OCO3.CCn1cc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21.CCn1cc(C#N)c2cc3c(cc21)OCO3.COc1ccc(-n2cc(C#N)c3cc4c(cc32)OCO4)cc1.COc1ccc(-n2cc(C(C)=O)c3cc(OC)ccc32)cc1
• InChI: InChI=1S/C18H17NO3.C17H12N2O3.C16H14N2O2.C13H12N2O2.C12H10N2O2/c1-12(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;1-2-17-11-15(12-6-4-3-5-7-12)14-10-13(18(19)20)8-9-16(14)17;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/h4-11H,1-3H3;2-7,9H,10H2,1H3;3-11H,2H2,1H3;3-4,6,8H,7H2,1-2H3;3-4,6H,2,7H2,1H3
• InChIKey: ZKKIQSIRMAHWFK-UHFFFAOYSA-N
• XLogP: 16.41
• TPSA: 239.30 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.41
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-ethyl-5-nitro-3-phenylindole;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 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-ethyl-5-nitro-3-phenylindole;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 158064808) is 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-ethyl-5-nitro-3-phenylindole;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 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-ethyl-5-nitro-3-phenylindole;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 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-ethyl-5-nitro-3-phenylindole;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.CCn1cc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21.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 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-ethyl-5-nitro-3-phenylindole;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 ZKKIQSIRMAHWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3.C17H12N2O3.C16H14N2O2.C13H12N2O2.C12H10N2O2/c1-12(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;1-2-17-11-15(12-6-4-3-5-7-12)14-10-13(18(19)20)8-9-16(14)17;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/h4-11H,1-3H3;2-7,9H,10H2,1H3;3-11H,2H2,1H3;3-4,6,8H,7H2,1-2H3;3-4,6H,2,7H2,1H3.

What are the key properties of 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-ethyl-5-nitro-3-phenylindole;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?

5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-ethyl-5-nitro-3-phenylindole;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 1296.41 g/mol, XLogP of 16.41, 11 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-[1,3]dioxolo[4,5-f]indole-7-carbonitrile;1-ethyl-5-nitro-3-phenylindole;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 158064808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).