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

C32H33N5O6 — CID 135376805

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

3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid (PubChem CID 135376805) has the molecular formula C32H33N5O6 and a molecular weight of 583.65 g/mol. Its IUPAC name is 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid
• PubChem CID: 135376805
• Molecular Formula: C32H33N5O6
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.24
• IUPAC Name: 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid
• SMILES: CC(C)c1cnn2c(N(CCc3cn(C(=O)O)c4ccccc34)C(=O)OC(C)(C)C)cc(-c3cccc4c3OCO4)nc12
• InChI: InChI=1S/C32H33N5O6/c1-19(2)23-16-33-37-27(15-24(34-29(23)37)22-10-8-12-26-28(22)42-18-41-26)35(31(40)43-32(3,4)5)14-13-20-17-36(30(38)39)25-11-7-6-9-21(20)25/h6-12,15-17,19H,13-14,18H2,1-5H3,(H,38,39)
• InChIKey: QQYQEWKLAUGGHM-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 120.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid (CID 135376805) is 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid.

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

The canonical SMILES for 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid is CC(C)c1cnn2c(N(CCc3cn(C(=O)O)c4ccccc34)C(=O)OC(C)(C)C)cc(-c3cccc4c3OCO4)nc12.

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

The InChIKey is QQYQEWKLAUGGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O6/c1-19(2)23-16-33-37-27(15-24(34-29(23)37)22-10-8-12-26-28(22)42-18-41-26)35(31(40)43-32(3,4)5)14-13-20-17-36(30(38)39)25-11-7-6-9-21(20)25/h6-12,15-17,19H,13-14,18H2,1-5H3,(H,38,39).

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

3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid has a molecular weight of 583.65 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid is sourced from PubChem (CID 135376805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).