tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

C30H30N4O3 — CID 170762584

About tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 170762584) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 170762584
• Molecular Formula: C30H30N4O3
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.23
• IUPAC Name: tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
• SMILES: C#Cc1cccc(-c2c(-c3ccncc3OC[C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]c3cccnc23)c1
• InChI: InChI=1S/C30H30N4O3/c1-5-20-9-6-10-21(17-20)26-27(33-24-12-7-14-32-28(24)26)23-13-15-31-18-25(23)36-19-22-11-8-16-34(22)29(35)37-30(2,3)4/h1,6-7,9-10,12-15,17-18,22,33H,8,11,16,19H2,2-4H3/t22-/m0/s1
• InChIKey: FABNTKPKPRKVOL-QFIPXVFZSA-N
• XLogP: 6.05
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (CID 170762584) is tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is C#Cc1cccc(-c2c(-c3ccncc3OC[C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]c3cccnc23)c1.

What is the InChIKey of tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?

The InChIKey is FABNTKPKPRKVOL-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-5-20-9-6-10-21(17-20)26-27(33-24-12-7-14-32-28(24)26)23-13-15-31-18-25(23)36-19-22-11-8-16-34(22)29(35)37-30(2,3)4/h1,6-7,9-10,12-15,17-18,22,33H,8,11,16,19H2,2-4H3/t22-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170762584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).