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

C30H35ClN4O5 — CID 59373803

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

tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-methoxyindazole-1-carboxylate (PubChem CID 59373803) has the molecular formula C30H35ClN4O5 and a molecular weight of 567.09 g/mol. Its IUPAC name is tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-methoxyindazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-methoxyindazole-1-carboxylate
• PubChem CID: 59373803
• Molecular Formula: C30H35ClN4O5
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.23
• IUPAC Name: tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-methoxyindazole-1-carboxylate
• SMILES: COc1nn(C(=O)OC(C)(C)C)c2cc(OCCN(Cc3ccccc3)C[C@H](O)c3ccc(Cl)c(N)c3)ccc12
• InChI: InChI=1S/C30H35ClN4O5/c1-30(2,3)40-29(37)35-26-17-22(11-12-23(26)28(33-35)38-4)39-15-14-34(18-20-8-6-5-7-9-20)19-27(36)21-10-13-24(31)25(32)16-21/h5-13,16-17,27,36H,14-15,18-19,32H2,1-4H3/t27-/m0/s1
• InChIKey: DWICFVUCIXXYMI-MHZLTWQESA-N
• XLogP: 5.68
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methoxyindazole-1-carboxylate?

The IUPAC name of tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-methoxyindazole-1-carboxylate (CID 59373803) is tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-methoxyindazole-1-carboxylate.

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

The canonical SMILES for tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-methoxyindazole-1-carboxylate is COc1nn(C(=O)OC(C)(C)C)c2cc(OCCN(Cc3ccccc3)C[C@H](O)c3ccc(Cl)c(N)c3)ccc12.

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

The InChIKey is DWICFVUCIXXYMI-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35ClN4O5/c1-30(2,3)40-29(37)35-26-17-22(11-12-23(26)28(33-35)38-4)39-15-14-34(18-20-8-6-5-7-9-20)19-27(36)21-10-13-24(31)25(32)16-21/h5-13,16-17,27,36H,14-15,18-19,32H2,1-4H3/t27-/m0/s1.

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

tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-methoxyindazole-1-carboxylate has a molecular weight of 567.09 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-methoxyindazole-1-carboxylate is sourced from PubChem (CID 59373803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).