3-[2-[[1-[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl]oxycarbonylamino]ethyl]indole-1-carboxylic acid

C32H33N5O6 — CID 135376804

About 3-[2-[[1-[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl]oxycarbonylamino]ethyl]indole-1-carboxylic acid

3-[2-[[1-[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl]oxycarbonylamino]ethyl]indole-1-carboxylic acid (PubChem CID 135376804) has the molecular formula C32H33N5O6 and a molecular weight of 583.65 g/mol. Its IUPAC name is 3-[2-[[1-[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl]oxycarbonylamino]ethyl]indole-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[1-[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl]oxycarbonylamino]ethyl]indole-1-carboxylic acid
• PubChem CID: 135376804
• Molecular Formula: C32H33N5O6
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.24
• IUPAC Name: 3-[2-[[1-[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl]oxycarbonylamino]ethyl]indole-1-carboxylic acid
• SMILES: CC(C)c1cnn2c(CC(C)(C)OC(=O)NCCc3cn(C(=O)O)c4ccccc34)cc(-c3cccc4c3OCO4)nc12
• InChI: InChI=1S/C32H33N5O6/c1-19(2)24-16-34-37-21(14-25(35-29(24)37)23-9-7-11-27-28(23)42-18-41-27)15-32(3,4)43-30(38)33-13-12-20-17-36(31(39)40)26-10-6-5-8-22(20)26/h5-11,14,16-17,19H,12-13,15,18H2,1-4H3,(H,33,38)(H,39,40)
• InChIKey: MNZCTVODHZHKEP-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 129.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl]oxycarbonylamino]ethyl]indole-1-carboxylic acid?

The IUPAC name of 3-[2-[[1-[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl]oxycarbonylamino]ethyl]indole-1-carboxylic acid (CID 135376804) is 3-[2-[[1-[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl]oxycarbonylamino]ethyl]indole-1-carboxylic acid.

What is the SMILES notation for 3-[2-[[1-[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl]oxycarbonylamino]ethyl]indole-1-carboxylic acid?

The canonical SMILES for 3-[2-[[1-[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl]oxycarbonylamino]ethyl]indole-1-carboxylic acid is CC(C)c1cnn2c(CC(C)(C)OC(=O)NCCc3cn(C(=O)O)c4ccccc34)cc(-c3cccc4c3OCO4)nc12.

What is the InChIKey of 3-[2-[[1-[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl]oxycarbonylamino]ethyl]indole-1-carboxylic acid?

The InChIKey is MNZCTVODHZHKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O6/c1-19(2)24-16-34-37-21(14-25(35-29(24)37)23-9-7-11-27-28(23)42-18-41-27)15-32(3,4)43-30(38)33-13-12-20-17-36(31(39)40)26-10-6-5-8-22(20)26/h5-11,14,16-17,19H,12-13,15,18H2,1-4H3,(H,33,38)(H,39,40).

What are the key properties of 3-[2-[[1-[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl]oxycarbonylamino]ethyl]indole-1-carboxylic acid?

3-[2-[[1-[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl]oxycarbonylamino]ethyl]indole-1-carboxylic acid has a molecular weight of 583.65 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[1-[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl]oxycarbonylamino]ethyl]indole-1-carboxylic acid is sourced from PubChem (CID 135376804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).