2-[2-[[5-(3-amino-1,2-benzoxazol-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid

C26H24N4O4 — CID 170559723

About 2-[2-[[5-(3-amino-1,2-benzoxazol-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid

2-[2-[[5-(3-amino-1,2-benzoxazol-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid (PubChem CID 170559723) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[2-[[5-(3-amino-1,2-benzoxazol-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-(3-amino-1,2-benzoxazol-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid
• PubChem CID: 170559723
• Molecular Formula: C26H24N4O4
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.18
• IUPAC Name: 2-[2-[[5-(3-amino-1,2-benzoxazol-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid
• SMILES: CC(C)n1nc(COc2ccccc2CC(=O)O)c2cc(-c3ccc4c(N)noc4c3)ccc21
• InChI: InChI=1S/C26H24N4O4/c1-15(2)30-22-10-8-16(17-7-9-19-24(12-17)34-29-26(19)27)11-20(22)21(28-30)14-33-23-6-4-3-5-18(23)13-25(31)32/h3-12,15H,13-14H2,1-2H3,(H2,27,29)(H,31,32)
• InChIKey: FYBLCNMHDFXCGI-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 116.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(3-amino-1,2-benzoxazol-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-[[5-(3-amino-1,2-benzoxazol-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid (CID 170559723) is 2-[2-[[5-(3-amino-1,2-benzoxazol-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[[5-(3-amino-1,2-benzoxazol-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-[[5-(3-amino-1,2-benzoxazol-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid is CC(C)n1nc(COc2ccccc2CC(=O)O)c2cc(-c3ccc4c(N)noc4c3)ccc21.

What is the InChIKey of 2-[2-[[5-(3-amino-1,2-benzoxazol-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid?

The InChIKey is FYBLCNMHDFXCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-15(2)30-22-10-8-16(17-7-9-19-24(12-17)34-29-26(19)27)11-20(22)21(28-30)14-33-23-6-4-3-5-18(23)13-25(31)32/h3-12,15H,13-14H2,1-2H3,(H2,27,29)(H,31,32).

What are the key properties of 2-[2-[[5-(3-amino-1,2-benzoxazol-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid?

2-[2-[[5-(3-amino-1,2-benzoxazol-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid has a molecular weight of 456.50 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-(3-amino-1,2-benzoxazol-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 170559723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).