2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;oxoboranylphosphane

C48H57BN11O4P — CID 159457978

About 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;oxoboranylphosphane

2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;oxoboranylphosphane (PubChem CID 159457978) has the molecular formula C48H57BN11O4P and a molecular weight of 893.84 g/mol. Its IUPAC name is 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;oxoboranylphosphane.

Molecular Properties

• Compound Name: 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;oxoboranylphosphane
• PubChem CID: 159457978
• Molecular Formula: C48H57BN11O4P
• Molecular Weight: 893.84 g/mol
• Exact Mass: 893.44
• IUPAC Name: 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;oxoboranylphosphane
• SMILES: CCN(C(C)C)C(C)C.Cn1cc(-c2c[nH]c3ncc(C(=O)N4CCc5ccccc54)cc23)cn1.Cn1cc(-c2c[nH]c3ncc(C(=O)O)cc23)cn1.O=BP.c1ccc2c(c1)CCN2
• InChI: InChI=1S/C20H17N5O.C12H10N4O2.C8H9N.C8H19N.BH2OP/c1-24-12-15(10-23-24)17-11-22-19-16(17)8-14(9-21-19)20(26)25-7-6-13-4-2-3-5-18(13)25;1-16-6-8(4-15-16)10-5-14-11-9(10)2-7(3-13-11)12(17)18;1-2-4-8-7(3-1)5-6-9-8;1-6-9(7(2)3)8(4)5;2-1-3/h2-5,8-12H,6-7H2,1H3,(H,21,22);2-6H,1H3,(H,13,14)(H,17,18);1-4,9H,5-6H2;7-8H,6H2,1-5H3;3H2
• InChIKey: LUFMVMKNMWCNBI-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 182.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.84
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;oxoboranylphosphane?

The IUPAC name of 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;oxoboranylphosphane (CID 159457978) is 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;oxoboranylphosphane.

What is the SMILES notation for 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;oxoboranylphosphane?

The canonical SMILES for 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;oxoboranylphosphane is CCN(C(C)C)C(C)C.Cn1cc(-c2c[nH]c3ncc(C(=O)N4CCc5ccccc54)cc23)cn1.Cn1cc(-c2c[nH]c3ncc(C(=O)O)cc23)cn1.O=BP.c1ccc2c(c1)CCN2.

What is the InChIKey of 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;oxoboranylphosphane?

The InChIKey is LUFMVMKNMWCNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O.C12H10N4O2.C8H9N.C8H19N.BH2OP/c1-24-12-15(10-23-24)17-11-22-19-16(17)8-14(9-21-19)20(26)25-7-6-13-4-2-3-5-18(13)25;1-16-6-8(4-15-16)10-5-14-11-9(10)2-7(3-13-11)12(17)18;1-2-4-8-7(3-1)5-6-9-8;1-6-9(7(2)3)8(4)5;2-1-3/h2-5,8-12H,6-7H2,1H3,(H,21,22);2-6H,1H3,(H,13,14)(H,17,18);1-4,9H,5-6H2;7-8H,6H2,1-5H3;3H2.

What are the key properties of 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;oxoboranylphosphane?

2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;oxoboranylphosphane has a molecular weight of 893.84 g/mol, XLogP of 8.43, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;oxoboranylphosphane is sourced from PubChem (CID 159457978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).