ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-(cyclobutylmethyl)indazol-3-yl]methoxy]phenyl]acetate

C31H34N4O4 — CID 170559463

About ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-(cyclobutylmethyl)indazol-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-(cyclobutylmethyl)indazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170559463) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-(cyclobutylmethyl)indazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-(cyclobutylmethyl)indazol-3-yl]methoxy]phenyl]acetate
• PubChem CID: 170559463
• Molecular Formula: C31H34N4O4
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.26
• IUPAC Name: ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-(cyclobutylmethyl)indazol-3-yl]methoxy]phenyl]acetate
• SMILES: [H]/N=C(\N)c1cccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)OCC)nn3CC2CCC2)c1OC
• InChI: InChI=1S/C31H34N4O4/c1-3-38-29(36)17-22-10-4-5-13-28(22)39-19-26-25-16-21(23-11-7-12-24(31(32)33)30(23)37-2)14-15-27(25)35(34-26)18-20-8-6-9-20/h4-5,7,10-16,20H,3,6,8-9,17-19H2,1-2H3,(H3,32,33)
• InChIKey: VLAVKGDXKKGSPR-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 112.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-(cyclobutylmethyl)indazol-3-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-(cyclobutylmethyl)indazol-3-yl]methoxy]phenyl]acetate (CID 170559463) is ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-(cyclobutylmethyl)indazol-3-yl]methoxy]phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-(cyclobutylmethyl)indazol-3-yl]methoxy]phenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-(cyclobutylmethyl)indazol-3-yl]methoxy]phenyl]acetate is [H]/N=C(\N)c1cccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)OCC)nn3CC2CCC2)c1OC.

What is the InChIKey of ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-(cyclobutylmethyl)indazol-3-yl]methoxy]phenyl]acetate?

The InChIKey is VLAVKGDXKKGSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-3-38-29(36)17-22-10-4-5-13-28(22)39-19-26-25-16-21(23-11-7-12-24(31(32)33)30(23)37-2)14-15-27(25)35(34-26)18-20-8-6-9-20/h4-5,7,10-16,20H,3,6,8-9,17-19H2,1-2H3,(H3,32,33).

What are the key properties of ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-(cyclobutylmethyl)indazol-3-yl]methoxy]phenyl]acetate?

ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-(cyclobutylmethyl)indazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 526.64 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-(cyclobutylmethyl)indazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170559463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).