2-[2-[[5-(3-carbamimidoyl-4-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid

C27H28N4O4 — CID 170559850

About 2-[2-[[5-(3-carbamimidoyl-4-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid

2-[2-[[5-(3-carbamimidoyl-4-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid (PubChem CID 170559850) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[2-[[5-(3-carbamimidoyl-4-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-(3-carbamimidoyl-4-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid
• PubChem CID: 170559850
• Molecular Formula: C27H28N4O4
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.21
• IUPAC Name: 2-[2-[[5-(3-carbamimidoyl-4-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid
• SMILES: [H]/N=C(\N)c1cc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)O)nn3C(C)C)ccc1OC
• InChI: InChI=1S/C27H28N4O4/c1-16(2)31-23-10-8-17(18-9-11-25(34-3)21(13-18)27(28)29)12-20(23)22(30-31)15-35-24-7-5-4-6-19(24)14-26(32)33/h4-13,16H,14-15H2,1-3H3,(H3,28,29)(H,32,33)
• InChIKey: FGAQFBVIKNSNHL-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 123.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(3-carbamimidoyl-4-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-[[5-(3-carbamimidoyl-4-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid (CID 170559850) is 2-[2-[[5-(3-carbamimidoyl-4-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[[5-(3-carbamimidoyl-4-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-[[5-(3-carbamimidoyl-4-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid is [H]/N=C(\N)c1cc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)O)nn3C(C)C)ccc1OC.

What is the InChIKey of 2-[2-[[5-(3-carbamimidoyl-4-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid?

The InChIKey is FGAQFBVIKNSNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-16(2)31-23-10-8-17(18-9-11-25(34-3)21(13-18)27(28)29)12-20(23)22(30-31)15-35-24-7-5-4-6-19(24)14-26(32)33/h4-13,16H,14-15H2,1-3H3,(H3,28,29)(H,32,33).

What are the key properties of 2-[2-[[5-(3-carbamimidoyl-4-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid?

2-[2-[[5-(3-carbamimidoyl-4-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid has a molecular weight of 472.55 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-(3-carbamimidoyl-4-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 170559850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).