sodium;1-deuterio-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanol;3-(2-deuteriopropan-2-yl)-1-methylpyrrolo[2,3-b]pyridine;methane;1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1H-pyrrolo[2,3-b]pyridine;tetradeuterioboranuide;triphenylphosphane

C57H65BN8NaO2P — CID 161225407

About sodium;1-deuterio-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanol;3-(2-deuteriopropan-2-yl)-1-methylpyrrolo[2,3-b]pyridine;methane;1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1H-pyrrolo[2,3-b]pyridine;tetradeuterioboranuide;triphenylphosphane

sodium;1-deuterio-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanol;3-(2-deuteriopropan-2-yl)-1-methylpyrrolo[2,3-b]pyridine;methane;1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1H-pyrrolo[2,3-b]pyridine;tetradeuterioboranuide;triphenylphosphane (PubChem CID 161225407) has the molecular formula C57H65BN8NaO2P and a molecular weight of 965.01 g/mol. Its IUPAC name is sodium;1-deuterio-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanol;3-(2-deuteriopropan-2-yl)-1-methylpyrrolo[2,3-b]pyridine;methane;1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1H-pyrrolo[2,3-b]pyridine;tetradeuterioboranuide;triphenylphosphane.

Molecular Properties

• Compound Name: sodium;1-deuterio-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanol;3-(2-deuteriopropan-2-yl)-1-methylpyrrolo[2,3-b]pyridine;methane;1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1H-pyrrolo[2,3-b]pyridine;tetradeuterioboranuide;triphenylphosphane
• PubChem CID: 161225407
• Molecular Formula: C57H65BN8NaO2P
• Molecular Weight: 965.01 g/mol
• Exact Mass: 964.53
• IUPAC Name: sodium;1-deuterio-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanol;3-(2-deuteriopropan-2-yl)-1-methylpyrrolo[2,3-b]pyridine;methane;1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1H-pyrrolo[2,3-b]pyridine;tetradeuterioboranuide;triphenylphosphane
• SMILES: C.CC(=O)c1cn(C)c2ncccc12.[2H]C(C)(C)c1cn(C)c2ncccc12.[2H]C(C)(O)c1cn(C)c2ncccc12.[2H][B-]([2H])([2H])[2H].[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1cnc2[nH]ccc2c1
• InChI: InChI=1S/C18H15P.C11H14N2.C10H12N2O.C10H10N2O.C7H6N2.CH4.BH4.Na/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)10-7-13(3)11-9(10)5-4-6-12-11;2*1-7(13)9-6-12(2)10-8(9)4-3-5-11-10;1-2-6-3-5-9-7(6)8-4-1;;;/h1-15H;4-8H,1-3H3;3-7,13H,1-2H3;3-6H,1-2H3;1-5H,(H,8,9);2*1H4;/q;;;;;;-1;+1/i;8D;7D;;;;1D4
• InChIKey: UYAZNLVEQTXRBM-SVSFWCRTSA-N
• XLogP: 7.30
• TPSA: 119.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.01
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;1-deuterio-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanol;3-(2-deuteriopropan-2-yl)-1-methylpyrrolo[2,3-b]pyridine;methane;1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1H-pyrrolo[2,3-b]pyridine;tetradeuterioboranuide;triphenylphosphane?

The IUPAC name of sodium;1-deuterio-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanol;3-(2-deuteriopropan-2-yl)-1-methylpyrrolo[2,3-b]pyridine;methane;1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1H-pyrrolo[2,3-b]pyridine;tetradeuterioboranuide;triphenylphosphane (CID 161225407) is sodium;1-deuterio-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanol;3-(2-deuteriopropan-2-yl)-1-methylpyrrolo[2,3-b]pyridine;methane;1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1H-pyrrolo[2,3-b]pyridine;tetradeuterioboranuide;triphenylphosphane.

What is the SMILES notation for sodium;1-deuterio-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanol;3-(2-deuteriopropan-2-yl)-1-methylpyrrolo[2,3-b]pyridine;methane;1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1H-pyrrolo[2,3-b]pyridine;tetradeuterioboranuide;triphenylphosphane?

The canonical SMILES for sodium;1-deuterio-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanol;3-(2-deuteriopropan-2-yl)-1-methylpyrrolo[2,3-b]pyridine;methane;1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1H-pyrrolo[2,3-b]pyridine;tetradeuterioboranuide;triphenylphosphane is C.CC(=O)c1cn(C)c2ncccc12.[2H]C(C)(C)c1cn(C)c2ncccc12.[2H]C(C)(O)c1cn(C)c2ncccc12.[2H][B-]([2H])([2H])[2H].[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1cnc2[nH]ccc2c1.

What is the InChIKey of sodium;1-deuterio-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanol;3-(2-deuteriopropan-2-yl)-1-methylpyrrolo[2,3-b]pyridine;methane;1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1H-pyrrolo[2,3-b]pyridine;tetradeuterioboranuide;triphenylphosphane?

The InChIKey is UYAZNLVEQTXRBM-SVSFWCRTSA-N. The full InChI is InChI=1S/C18H15P.C11H14N2.C10H12N2O.C10H10N2O.C7H6N2.CH4.BH4.Na/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)10-7-13(3)11-9(10)5-4-6-12-11;2*1-7(13)9-6-12(2)10-8(9)4-3-5-11-10;1-2-6-3-5-9-7(6)8-4-1;;;/h1-15H;4-8H,1-3H3;3-7,13H,1-2H3;3-6H,1-2H3;1-5H,(H,8,9);2*1H4;/q;;;;;;-1;+1/i;8D;7D;;;;1D4;.

What are the key properties of sodium;1-deuterio-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanol;3-(2-deuteriopropan-2-yl)-1-methylpyrrolo[2,3-b]pyridine;methane;1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1H-pyrrolo[2,3-b]pyridine;tetradeuterioboranuide;triphenylphosphane?

sodium;1-deuterio-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanol;3-(2-deuteriopropan-2-yl)-1-methylpyrrolo[2,3-b]pyridine;methane;1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1H-pyrrolo[2,3-b]pyridine;tetradeuterioboranuide;triphenylphosphane has a molecular weight of 965.01 g/mol, XLogP of 7.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-deuterio-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanol;3-(2-deuteriopropan-2-yl)-1-methylpyrrolo[2,3-b]pyridine;methane;1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1H-pyrrolo[2,3-b]pyridine;tetradeuterioboranuide;triphenylphosphane is sourced from PubChem (CID 161225407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).