tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-chloroindazole-1-carboxylate

C29H32Cl2N4O4 — CID 59370729

About tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-chloroindazole-1-carboxylate

tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-chloroindazole-1-carboxylate (PubChem CID 59370729) has the molecular formula C29H32Cl2N4O4 and a molecular weight of 571.51 g/mol. Its IUPAC name is tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-chloroindazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-chloroindazole-1-carboxylate
• PubChem CID: 59370729
• Molecular Formula: C29H32Cl2N4O4
• Molecular Weight: 571.51 g/mol
• Exact Mass: 570.18
• IUPAC Name: tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-chloroindazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1nc(Cl)c2ccc(OCCN(Cc3ccccc3)C[C@H](O)c3ccc(Cl)c(N)c3)cc21
• InChI: InChI=1S/C29H32Cl2N4O4/c1-29(2,3)39-28(37)35-25-16-21(10-11-22(25)27(31)33-35)38-14-13-34(17-19-7-5-4-6-8-19)18-26(36)20-9-12-23(30)24(32)15-20/h4-12,15-16,26,36H,13-14,17-18,32H2,1-3H3/t26-/m0/s1
• InChIKey: GWZGXHXYZCNLBT-SANMLTNESA-N
• XLogP: 6.32
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.51
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-chloroindazole-1-carboxylate?

The IUPAC name of tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-chloroindazole-1-carboxylate (CID 59370729) is tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-chloroindazole-1-carboxylate.

What is the SMILES notation for tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-chloroindazole-1-carboxylate?

The canonical SMILES for tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-chloroindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(Cl)c2ccc(OCCN(Cc3ccccc3)C[C@H](O)c3ccc(Cl)c(N)c3)cc21.

What is the InChIKey of tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-chloroindazole-1-carboxylate?

The InChIKey is GWZGXHXYZCNLBT-SANMLTNESA-N. The full InChI is InChI=1S/C29H32Cl2N4O4/c1-29(2,3)39-28(37)35-25-16-21(10-11-22(25)27(31)33-35)38-14-13-34(17-19-7-5-4-6-8-19)18-26(36)20-9-12-23(30)24(32)15-20/h4-12,15-16,26,36H,13-14,17-18,32H2,1-3H3/t26-/m0/s1.

What are the key properties of tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-chloroindazole-1-carboxylate?

tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-chloroindazole-1-carboxylate has a molecular weight of 571.51 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-chloroindazole-1-carboxylate is sourced from PubChem (CID 59370729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).