[4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-1-(2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate

C22H25N7O4 — CID 177041077

About [4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-1-(2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate

[4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-1-(2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate (PubChem CID 177041077) has the molecular formula C22H25N7O4 and a molecular weight of 451.49 g/mol. Its IUPAC name is [4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-1-(2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate.

Molecular Properties

• Compound Name: [4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-1-(2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate
• PubChem CID: 177041077
• Molecular Formula: C22H25N7O4
• Molecular Weight: 451.49 g/mol
• Exact Mass: 451.20
• IUPAC Name: [4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-1-(2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate
• SMILES: Cn1cc2cc(N3c4nccc(N5CCN[C@@H](CO)C5)c4CC3OC(=O)C(N)=O)ccc2n1
• InChI: InChI=1S/C22H25N7O4/c1-27-10-13-8-15(2-3-17(13)26-27)29-19(33-22(32)20(23)31)9-16-18(4-5-25-21(16)29)28-7-6-24-14(11-28)12-30/h2-5,8,10,14,19,24,30H,6-7,9,11-12H2,1H3,(H2,23,31)/t14-,19?/m1/s1
• InChIKey: OUVACEPRFHXQAE-MJTSIZKDSA-N
• XLogP: -0.21
• TPSA: 138.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.49
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-1-(2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate?

The IUPAC name of [4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-1-(2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate (CID 177041077) is [4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-1-(2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate.

What is the SMILES notation for [4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-1-(2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate?

The canonical SMILES for [4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-1-(2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate is Cn1cc2cc(N3c4nccc(N5CCN[C@@H](CO)C5)c4CC3OC(=O)C(N)=O)ccc2n1.

What is the InChIKey of [4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-1-(2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate?

The InChIKey is OUVACEPRFHXQAE-MJTSIZKDSA-N. The full InChI is InChI=1S/C22H25N7O4/c1-27-10-13-8-15(2-3-17(13)26-27)29-19(33-22(32)20(23)31)9-16-18(4-5-25-21(16)29)28-7-6-24-14(11-28)12-30/h2-5,8,10,14,19,24,30H,6-7,9,11-12H2,1H3,(H2,23,31)/t14-,19?/m1/s1.

What are the key properties of [4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-1-(2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate?

[4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-1-(2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate has a molecular weight of 451.49 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-1-(2-methylindazol-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate is sourced from PubChem (CID 177041077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).