2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetate;diethoxy(oxo)phosphanium

C56H76BrN3O18P3+ — CID 159605857

About 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetate;diethoxy(oxo)phosphanium

2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetate;diethoxy(oxo)phosphanium (PubChem CID 159605857) has the molecular formula C56H76BrN3O18P3+ and a molecular weight of 1252.05 g/mol. Its IUPAC name is 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetate;diethoxy(oxo)phosphanium.

Molecular Properties

• Compound Name: 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetate;diethoxy(oxo)phosphanium
• PubChem CID: 159605857
• Molecular Formula: C56H76BrN3O18P3+
• Molecular Weight: 1252.05 g/mol
• Exact Mass: 1250.35
• IUPAC Name: 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetate;diethoxy(oxo)phosphanium
• SMILES: CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CCOP(=O)(OCC)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)O.CCOP(=O)(OCC)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)OC(C)(C)C.CCO[P+](=O)OCC
• InChI: InChI=1S/C20H28NO6P.C16H18BrNO3.C16H20NO6P.C4H10O3P/c1-7-25-28(24,26-8-2)15-9-10-18-16(11-15)17(14(3)22)12-21(18)13-19(23)27-20(4,5)6;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-4-22-24(21,23-5-2)12-6-7-15-13(8-12)14(11(3)18)9-17(15)10-16(19)20;1-3-6-8(5)7-4-2/h9-12H,7-8,13H2,1-6H3;5-8H,9H2,1-4H3;6-9H,4-5,10H2,1-3H3,(H,19,20);3-4H2,1-2H3/q;;;+1
• InChIKey: ZKFVRAHBPVOUKO-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 262.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.05
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetate;diethoxy(oxo)phosphanium?

The IUPAC name of 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetate;diethoxy(oxo)phosphanium (CID 159605857) is 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetate;diethoxy(oxo)phosphanium.

What is the SMILES notation for 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetate;diethoxy(oxo)phosphanium?

The canonical SMILES for 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetate;diethoxy(oxo)phosphanium is CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CCOP(=O)(OCC)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)O.CCOP(=O)(OCC)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)OC(C)(C)C.CCO[P+](=O)OCC.

What is the InChIKey of 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetate;diethoxy(oxo)phosphanium?

The InChIKey is ZKFVRAHBPVOUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NO6P.C16H18BrNO3.C16H20NO6P.C4H10O3P/c1-7-25-28(24,26-8-2)15-9-10-18-16(11-15)17(14(3)22)12-21(18)13-19(23)27-20(4,5)6;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-4-22-24(21,23-5-2)12-6-7-15-13(8-12)14(11(3)18)9-17(15)10-16(19)20;1-3-6-8(5)7-4-2/h9-12H,7-8,13H2,1-6H3;5-8H,9H2,1-4H3;6-9H,4-5,10H2,1-3H3,(H,19,20);3-4H2,1-2H3/q;;;+1.

What are the key properties of 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetate;diethoxy(oxo)phosphanium?

2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetate;diethoxy(oxo)phosphanium has a molecular weight of 1252.05 g/mol, XLogP of 12.56, 23 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetate;diethoxy(oxo)phosphanium is sourced from PubChem (CID 159605857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).