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;3-(4-methoxyphenyl)-5-nitro-1H-indole;5-propan-2-yl-6,7-dihydro-[1,3]dioxolo[4,5-f]indole-7-carbonitrile

C79H69N9O13 — CID 158802946

IUPAC1-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;3-(4-methoxyphenyl)-5-nitro-1H-indole;5-propan-2-yl-6,7-dihydro-[1,3]dioxolo[4,5-f]indole-7-carbonitrile
SMILESCC(C)N1CC(C#N)c2cc3c(cc21)OCO3.CCn1cc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21.COc1ccc(-c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1.COc1ccc(-n2cc(C#N)c3cc4c(cc32)OCO4)cc1.COc1ccc(-n2cc(C(C)=O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C18H17NO3.C17H12N2O3.C16H14N2O2.C15H12N2O3.C13H14N2O2/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;1-20-12-5-2-10(3-6-12)14-9-16-15-7-4-11(17(18)19)8-13(14)15;1-8(2)15-6-9(5-14)10-3-12-13(4-11(10)15)17-7-16-12/h4-11H,1-3H3;2-7,9H,10H2,1H3;3-11H,2H2,1H3;2-9,16H,1H3;3-4,8-9H,6-7H2,1-2H3
InChIKeyUSZLXFSJDPENAQ-UHFFFAOYSA-N
MW1352.47 g/mol
LogP17.33
Rot. Bonds13

About 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;3-(4-methoxyphenyl)-5-nitro-1H-indole;5-propan-2-yl-6,7-dihydro-[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;3-(4-methoxyphenyl)-5-nitro-1H-indole;5-propan-2-yl-6,7-dihydro-[1,3]dioxolo[4,5-f]indole-7-carbonitrile (PubChem CID 158802946) has the molecular formula C79H69N9O13 and a molecular weight of 1352.47 g/mol. Its IUPAC name is 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;3-(4-methoxyphenyl)-5-nitro-1H-indole;5-propan-2-yl-6,7-dihydro-[1,3]dioxolo[4,5-f]indole-7-carbonitrile.

Molecular Properties

Compound Name1-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;3-(4-methoxyphenyl)-5-nitro-1H-indole;5-propan-2-yl-6,7-dihydro-[1,3]dioxolo[4,5-f]indole-7-carbonitrile
PubChem CID158802946
Molecular FormulaC79H69N9O13
Molecular Weight1352.47 g/mol
Exact Mass1351.50
IUPAC Name1-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;3-(4-methoxyphenyl)-5-nitro-1H-indole;5-propan-2-yl-6,7-dihydro-[1,3]dioxolo[4,5-f]indole-7-carbonitrile
SMILESCC(C)N1CC(C#N)c2cc3c(cc21)OCO3.CCn1cc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21.COc1ccc(-c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1.COc1ccc(-n2cc(C#N)c3cc4c(cc32)OCO4)cc1.COc1ccc(-n2cc(C(C)=O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C18H17NO3.C17H12N2O3.C16H14N2O2.C15H12N2O3.C13H14N2O2/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;1-20-12-5-2-10(3-6-12)14-9-16-15-7-4-11(17(18)19)8-13(14)15;1-8(2)15-6-9(5-14)10-3-12-13(4-11(10)15)17-7-16-12/h4-11H,1-3H3;2-7,9H,10H2,1H3;3-11H,2H2,1H3;2-9,16H,1H3;3-4,8-9H,6-7H2,1-2H3
InChIKeyUSZLXFSJDPENAQ-UHFFFAOYSA-N
XLogP17.33
TPSA258.59 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001352.47
LogP ≤ 517.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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;3-(4-methoxyphenyl)-5-nitro-1H-indole;5-propan-2-yl-6,7-dihydro-[1,3]dioxolo[4,5-f]indole-7-carbonitrile?
The IUPAC name of 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;3-(4-methoxyphenyl)-5-nitro-1H-indole;5-propan-2-yl-6,7-dihydro-[1,3]dioxolo[4,5-f]indole-7-carbonitrile (CID 158802946) is 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;3-(4-methoxyphenyl)-5-nitro-1H-indole;5-propan-2-yl-6,7-dihydro-[1,3]dioxolo[4,5-f]indole-7-carbonitrile.
What is the SMILES notation for 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;3-(4-methoxyphenyl)-5-nitro-1H-indole;5-propan-2-yl-6,7-dihydro-[1,3]dioxolo[4,5-f]indole-7-carbonitrile?
The canonical SMILES for 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;3-(4-methoxyphenyl)-5-nitro-1H-indole;5-propan-2-yl-6,7-dihydro-[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.COc1ccc(-c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1.COc1ccc(-n2cc(C#N)c3cc4c(cc32)OCO4)cc1.COc1ccc(-n2cc(C(C)=O)c3cc(OC)ccc32)cc1.
What is the InChIKey of 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;3-(4-methoxyphenyl)-5-nitro-1H-indole;5-propan-2-yl-6,7-dihydro-[1,3]dioxolo[4,5-f]indole-7-carbonitrile?
The InChIKey is USZLXFSJDPENAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3.C17H12N2O3.C16H14N2O2.C15H12N2O3.C13H14N2O2/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;1-20-12-5-2-10(3-6-12)14-9-16-15-7-4-11(17(18)19)8-13(14)15;1-8(2)15-6-9(5-14)10-3-12-13(4-11(10)15)17-7-16-12/h4-11H,1-3H3;2-7,9H,10H2,1H3;3-11H,2H2,1H3;2-9,16H,1H3;3-4,8-9H,6-7H2,1-2H3.
What are the key properties of 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;3-(4-methoxyphenyl)-5-nitro-1H-indole;5-propan-2-yl-6,7-dihydro-[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;3-(4-methoxyphenyl)-5-nitro-1H-indole;5-propan-2-yl-6,7-dihydro-[1,3]dioxolo[4,5-f]indole-7-carbonitrile has a molecular weight of 1352.47 g/mol, XLogP of 17.33, 13 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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;3-(4-methoxyphenyl)-5-nitro-1H-indole;5-propan-2-yl-6,7-dihydro-[1,3]dioxolo[4,5-f]indole-7-carbonitrile is sourced from PubChem (CID 158802946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).