7-[[(1R,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile

C25H25N5O2 — CID 176667258

About 7-[[(1R,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile

7-[[(1R,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile (PubChem CID 176667258) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 7-[[(1R,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile.

Molecular Properties

• Compound Name: 7-[[(1R,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile
• PubChem CID: 176667258
• Molecular Formula: C25H25N5O2
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.20
• IUPAC Name: 7-[[(1R,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile
• SMILES: COc1cc(C)c2[nH]ccc2c1Cn1cc2ccc(C#N)c(O[C@@H]3C[C@H]4C[C@@H]3CN4)c2n1
• InChI: InChI=1S/C25H25N5O2/c1-14-7-22(31-2)20(19-5-6-27-23(14)19)13-30-12-16-4-3-15(10-26)25(24(16)29-30)32-21-9-18-8-17(21)11-28-18/h3-7,12,17-18,21,27-28H,8-9,11,13H2,1-2H3/t17-,18-,21-/m1/s1
• InChIKey: QMVJDJWRTFFQHF-DBXWQHBBSA-N
• XLogP: 3.88
• TPSA: 87.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile?

The IUPAC name of 7-[[(1R,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile (CID 176667258) is 7-[[(1R,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile.

What is the SMILES notation for 7-[[(1R,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile?

The canonical SMILES for 7-[[(1R,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile is COc1cc(C)c2[nH]ccc2c1Cn1cc2ccc(C#N)c(O[C@@H]3C[C@H]4C[C@@H]3CN4)c2n1.

What is the InChIKey of 7-[[(1R,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile?

The InChIKey is QMVJDJWRTFFQHF-DBXWQHBBSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-14-7-22(31-2)20(19-5-6-27-23(14)19)13-30-12-16-4-3-15(10-26)25(24(16)29-30)32-21-9-18-8-17(21)11-28-18/h3-7,12,17-18,21,27-28H,8-9,11,13H2,1-2H3/t17-,18-,21-/m1/s1.

What are the key properties of 7-[[(1R,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile?

7-[[(1R,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile has a molecular weight of 427.51 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(1R,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile is sourced from PubChem (CID 176667258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).