[3-acetyl-1-(carboxymethyl)indol-6-yl]-diethoxy-methoxyphosphanium;[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-6-yl]-diethoxy-methoxyphosphanium;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;diethoxy(oxo)phosphanium

C84H109Br4N3O21P3+3 — CID 159798670

About [3-acetyl-1-(carboxymethyl)indol-6-yl]-diethoxy-methoxyphosphanium;[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-6-yl]-diethoxy-methoxyphosphanium;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;diethoxy(oxo)phosphanium

[3-acetyl-1-(carboxymethyl)indol-6-yl]-diethoxy-methoxyphosphanium;[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-6-yl]-diethoxy-methoxyphosphanium;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;diethoxy(oxo)phosphanium (PubChem CID 159798670) has the molecular formula C84H109Br4N3O21P3+3 and a molecular weight of 1909.33 g/mol. Its IUPAC name is [3-acetyl-1-(carboxymethyl)indol-6-yl]-diethoxy-methoxyphosphanium;[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-6-yl]-diethoxy-methoxyphosphanium;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;diethoxy(oxo)phosphanium.

Molecular Properties

• Compound Name: [3-acetyl-1-(carboxymethyl)indol-6-yl]-diethoxy-methoxyphosphanium;[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-6-yl]-diethoxy-methoxyphosphanium;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;diethoxy(oxo)phosphanium
• PubChem CID: 159798670
• Molecular Formula: C84H109Br4N3O21P3+3
• Molecular Weight: 1909.33 g/mol
• Exact Mass: 1904.35
• IUPAC Name: [3-acetyl-1-(carboxymethyl)indol-6-yl]-diethoxy-methoxyphosphanium;[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-6-yl]-diethoxy-methoxyphosphanium;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;diethoxy(oxo)phosphanium
• SMILES: Brc1ccc2c(c1)CC=C2.CC(=O)C1=CCc2cc(Br)ccc21.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Br)ccc12.CC(C)(C)OC(=O)CBr.CCO[P+](=O)OCC.CCO[P+](OC)(OCC)c1ccc2c(C(C)=O)cn(CC(=O)O)c2c1.CCO[P+](OC)(OCC)c1ccc2c(C(C)=O)cn(CC(=O)OC(C)(C)C)c2c1
• InChI: InChI=1S/C21H31NO6P.C17H22NO6P.C16H18BrNO3.C11H9BrO.C9H7Br.C6H11BrO2.C4H10O3P/c1-8-26-29(25-7,27-9-2)16-10-11-17-18(15(3)23)13-22(19(17)12-16)14-20(24)28-21(4,5)6;1-5-23-25(22-4,24-6-2)13-7-8-14-15(12(3)19)10-18(11-17(20)21)16(14)9-13;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-7-11(17)5-6-12(13)14;1-7(13)10-4-2-8-6-9(12)3-5-11(8)10;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-3-6-8(5)7-4-2/h10-13H,8-9,14H2,1-7H3;7-10H,5-6,11H2,1-4H3;5-8H,9H2,1-4H3;3-6H,2H2,1H3;1-2,4-6H,3H2;4H2,1-3H3;3-4H2,1-2H3/q+1;;;;;;+1/p+1
• InChIKey: UAIUWAYPVVYEIH-UHFFFAOYSA-O
• XLogP: 20.71
• TPSA: 290.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.33
LogP ≤ 5	20.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-(carboxymethyl)indol-6-yl]-diethoxy-methoxyphosphanium;[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-6-yl]-diethoxy-methoxyphosphanium;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;diethoxy(oxo)phosphanium?

The IUPAC name of [3-acetyl-1-(carboxymethyl)indol-6-yl]-diethoxy-methoxyphosphanium;[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-6-yl]-diethoxy-methoxyphosphanium;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;diethoxy(oxo)phosphanium (CID 159798670) is [3-acetyl-1-(carboxymethyl)indol-6-yl]-diethoxy-methoxyphosphanium;[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-6-yl]-diethoxy-methoxyphosphanium;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;diethoxy(oxo)phosphanium.

What is the SMILES notation for [3-acetyl-1-(carboxymethyl)indol-6-yl]-diethoxy-methoxyphosphanium;[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-6-yl]-diethoxy-methoxyphosphanium;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;diethoxy(oxo)phosphanium?

The canonical SMILES for [3-acetyl-1-(carboxymethyl)indol-6-yl]-diethoxy-methoxyphosphanium;[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-6-yl]-diethoxy-methoxyphosphanium;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;diethoxy(oxo)phosphanium is Brc1ccc2c(c1)CC=C2.CC(=O)C1=CCc2cc(Br)ccc21.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Br)ccc12.CC(C)(C)OC(=O)CBr.CCO[P+](=O)OCC.CCO[P+](OC)(OCC)c1ccc2c(C(C)=O)cn(CC(=O)O)c2c1.CCO[P+](OC)(OCC)c1ccc2c(C(C)=O)cn(CC(=O)OC(C)(C)C)c2c1.

What is the InChIKey of [3-acetyl-1-(carboxymethyl)indol-6-yl]-diethoxy-methoxyphosphanium;[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-6-yl]-diethoxy-methoxyphosphanium;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;diethoxy(oxo)phosphanium?

The InChIKey is UAIUWAYPVVYEIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H31NO6P.C17H22NO6P.C16H18BrNO3.C11H9BrO.C9H7Br.C6H11BrO2.C4H10O3P/c1-8-26-29(25-7,27-9-2)16-10-11-17-18(15(3)23)13-22(19(17)12-16)14-20(24)28-21(4,5)6;1-5-23-25(22-4,24-6-2)13-7-8-14-15(12(3)19)10-18(11-17(20)21)16(14)9-13;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-7-11(17)5-6-12(13)14;1-7(13)10-4-2-8-6-9(12)3-5-11(8)10;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-3-6-8(5)7-4-2/h10-13H,8-9,14H2,1-7H3;7-10H,5-6,11H2,1-4H3;5-8H,9H2,1-4H3;3-6H,2H2,1H3;1-2,4-6H,3H2;4H2,1-3H3;3-4H2,1-2H3/q+1;;;;;;+1/p+1.

What are the key properties of [3-acetyl-1-(carboxymethyl)indol-6-yl]-diethoxy-methoxyphosphanium;[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-6-yl]-diethoxy-methoxyphosphanium;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;diethoxy(oxo)phosphanium?

[3-acetyl-1-(carboxymethyl)indol-6-yl]-diethoxy-methoxyphosphanium;[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-6-yl]-diethoxy-methoxyphosphanium;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;diethoxy(oxo)phosphanium has a molecular weight of 1909.33 g/mol, XLogP of 20.71, 27 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-1-(carboxymethyl)indol-6-yl]-diethoxy-methoxyphosphanium;[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-6-yl]-diethoxy-methoxyphosphanium;6-bromo-1H-indene;1-(5-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;diethoxy(oxo)phosphanium is sourced from PubChem (CID 159798670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).