methyl 2-[3-(3,3-dimethylbut-1-ynyl)-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indazol-2-yl]benzoate

C32H33N5O2 — CID 139663499

About methyl 2-[3-(3,3-dimethylbut-1-ynyl)-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indazol-2-yl]benzoate

methyl 2-[3-(3,3-dimethylbut-1-ynyl)-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indazol-2-yl]benzoate (PubChem CID 139663499) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is methyl 2-[3-(3,3-dimethylbut-1-ynyl)-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indazol-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[3-(3,3-dimethylbut-1-ynyl)-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indazol-2-yl]benzoate
• PubChem CID: 139663499
• Molecular Formula: C32H33N5O2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.26
• IUPAC Name: methyl 2-[3-(3,3-dimethylbut-1-ynyl)-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indazol-2-yl]benzoate
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc2nn(-c3ccccc3C(=O)OC)c(C#CC(C)(C)C)c2c1
• InChI: InChI=1S/C32H33N5O2/c1-8-28-34-29-20(2)17-21(3)33-30(29)36(28)19-22-13-14-25-24(18-22)27(15-16-32(4,5)6)37(35-25)26-12-10-9-11-23(26)31(38)39-7/h9-14,17-18H,8,19H2,1-7H3
• InChIKey: WVCXOZXVKHTILU-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 74.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3,3-dimethylbut-1-ynyl)-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indazol-2-yl]benzoate?

The IUPAC name of methyl 2-[3-(3,3-dimethylbut-1-ynyl)-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indazol-2-yl]benzoate (CID 139663499) is methyl 2-[3-(3,3-dimethylbut-1-ynyl)-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indazol-2-yl]benzoate.

What is the SMILES notation for methyl 2-[3-(3,3-dimethylbut-1-ynyl)-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indazol-2-yl]benzoate?

The canonical SMILES for methyl 2-[3-(3,3-dimethylbut-1-ynyl)-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indazol-2-yl]benzoate is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2nn(-c3ccccc3C(=O)OC)c(C#CC(C)(C)C)c2c1.

What is the InChIKey of methyl 2-[3-(3,3-dimethylbut-1-ynyl)-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indazol-2-yl]benzoate?

The InChIKey is WVCXOZXVKHTILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2/c1-8-28-34-29-20(2)17-21(3)33-30(29)36(28)19-22-13-14-25-24(18-22)27(15-16-32(4,5)6)37(35-25)26-12-10-9-11-23(26)31(38)39-7/h9-14,17-18H,8,19H2,1-7H3.

What are the key properties of methyl 2-[3-(3,3-dimethylbut-1-ynyl)-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indazol-2-yl]benzoate?

methyl 2-[3-(3,3-dimethylbut-1-ynyl)-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indazol-2-yl]benzoate has a molecular weight of 519.65 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-(3,3-dimethylbut-1-ynyl)-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indazol-2-yl]benzoate is sourced from PubChem (CID 139663499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).