4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;(1-ethyl-5-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;(1-ethyl-6-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one

C89H83BrN12O16 — CID 159881990

About 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;(1-ethyl-5-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;(1-ethyl-6-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one

4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;(1-ethyl-5-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;(1-ethyl-6-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one (PubChem CID 159881990) has the molecular formula C89H83BrN12O16 and a molecular weight of 1656.61 g/mol. Its IUPAC name is 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;(1-ethyl-5-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;(1-ethyl-6-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;(1-ethyl-5-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;(1-ethyl-6-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one
• PubChem CID: 159881990
• Molecular Formula: C89H83BrN12O16
• Molecular Weight: 1656.61 g/mol
• Exact Mass: 1654.52
• IUPAC Name: 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;(1-ethyl-5-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;(1-ethyl-6-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one
• SMILES: CCn1c(NC(=O)c2ccc(Br)cc2)c(C#N)c2ccc([N+](=O)[O-])cc21.CCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c2ccc([N+](=O)[O-])cc21.CCn1cc(C(=O)C(C)C)c2ccc(OC)cc21.CCn1cc(C(=O)c2cccc(OC)c2)c2cc(OC)ccc21.CCn1cc(C(=O)c2cccc(OC)c2)c2ccc(OC)cc21
• InChI: InChI=1S/2C19H19NO3.C18H13BrN4O3.C18H13N5O5.C15H19NO2/c1-4-20-12-17(16-11-15(23-3)8-9-18(16)20)19(21)13-6-5-7-14(10-13)22-2;1-4-20-12-17(16-9-8-15(23-3)11-18(16)20)19(21)13-6-5-7-14(10-13)22-2;1-2-22-16-9-13(23(25)26)7-8-14(16)15(10-20)17(22)21-18(24)11-3-5-12(19)6-4-11;1-2-21-16-9-13(23(27)28)6-7-14(16)15(10-19)17(21)20-18(24)11-4-3-5-12(8-11)22(25)26;1-5-16-9-13(15(17)10(2)3)12-7-6-11(18-4)8-14(12)16/h2*5-12H,4H2,1-3H3;3-9H,2H2,1H3,(H,21,24);3-9H,2H2,1H3,(H,20,24);6-10H,5H2,1-4H3
• InChIKey: UIWOAIVPXDDYBN-UHFFFAOYSA-N
• XLogP: 19.38
• TPSA: 357.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1656.61
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

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 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;(1-ethyl-5-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;(1-ethyl-6-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one?

The IUPAC name of 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;(1-ethyl-5-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;(1-ethyl-6-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one (CID 159881990) is 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;(1-ethyl-5-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;(1-ethyl-6-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one.

What is the SMILES notation for 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;(1-ethyl-5-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;(1-ethyl-6-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one?

The canonical SMILES for 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;(1-ethyl-5-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;(1-ethyl-6-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one is CCn1c(NC(=O)c2ccc(Br)cc2)c(C#N)c2ccc([N+](=O)[O-])cc21.CCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c2ccc([N+](=O)[O-])cc21.CCn1cc(C(=O)C(C)C)c2ccc(OC)cc21.CCn1cc(C(=O)c2cccc(OC)c2)c2cc(OC)ccc21.CCn1cc(C(=O)c2cccc(OC)c2)c2ccc(OC)cc21.

What is the InChIKey of 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;(1-ethyl-5-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;(1-ethyl-6-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one?

The InChIKey is UIWOAIVPXDDYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19NO3.C18H13BrN4O3.C18H13N5O5.C15H19NO2/c1-4-20-12-17(16-11-15(23-3)8-9-18(16)20)19(21)13-6-5-7-14(10-13)22-2;1-4-20-12-17(16-9-8-15(23-3)11-18(16)20)19(21)13-6-5-7-14(10-13)22-2;1-2-22-16-9-13(23(25)26)7-8-14(16)15(10-20)17(22)21-18(24)11-3-5-12(19)6-4-11;1-2-21-16-9-13(23(27)28)6-7-14(16)15(10-19)17(21)20-18(24)11-4-3-5-12(8-11)22(25)26;1-5-16-9-13(15(17)10(2)3)12-7-6-11(18-4)8-14(12)16/h2*5-12H,4H2,1-3H3;3-9H,2H2,1H3,(H,21,24);3-9H,2H2,1H3,(H,20,24);6-10H,5H2,1-4H3.

What are the key properties of 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;(1-ethyl-5-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;(1-ethyl-6-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one?

4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;(1-ethyl-5-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;(1-ethyl-6-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one has a molecular weight of 1656.61 g/mol, XLogP of 19.38, 23 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;(1-ethyl-5-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;(1-ethyl-6-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one is sourced from PubChem (CID 159881990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).