tert-butyl 6-[2-[benzyl-[(2R)-2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate

C30H33ClN4O7 — CID 59373749

About tert-butyl 6-[2-[benzyl-[(2R)-2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate

tert-butyl 6-[2-[benzyl-[(2R)-2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate (PubChem CID 59373749) has the molecular formula C30H33ClN4O7 and a molecular weight of 597.07 g/mol. Its IUPAC name is tert-butyl 6-[2-[benzyl-[(2R)-2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[2-[benzyl-[(2R)-2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate
• PubChem CID: 59373749
• Molecular Formula: C30H33ClN4O7
• Molecular Weight: 597.07 g/mol
• Exact Mass: 596.20
• IUPAC Name: tert-butyl 6-[2-[benzyl-[(2R)-2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate
• SMILES: COc1nn(C(=O)OC(C)(C)C)c2cc(OCCN(Cc3ccccc3)C[C@H](O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc12
• InChI: InChI=1S/C30H33ClN4O7/c1-30(2,3)42-29(37)34-25-17-22(11-12-23(25)28(32-34)40-4)41-15-14-33(18-20-8-6-5-7-9-20)19-27(36)21-10-13-24(31)26(16-21)35(38)39/h5-13,16-17,27,36H,14-15,18-19H2,1-4H3/t27-/m0/s1
• InChIKey: QEMAACUQUUGATO-MHZLTWQESA-N
• XLogP: 6.00
• TPSA: 129.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.07
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[benzyl-[(2R)-2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate?

The IUPAC name of tert-butyl 6-[2-[benzyl-[(2R)-2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate (CID 59373749) is tert-butyl 6-[2-[benzyl-[(2R)-2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate.

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

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

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

The InChIKey is QEMAACUQUUGATO-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33ClN4O7/c1-30(2,3)42-29(37)34-25-17-22(11-12-23(25)28(32-34)40-4)41-15-14-33(18-20-8-6-5-7-9-20)19-27(36)21-10-13-24(31)26(16-21)35(38)39/h5-13,16-17,27,36H,14-15,18-19H2,1-4H3/t27-/m0/s1.

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

tert-butyl 6-[2-[benzyl-[(2R)-2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate has a molecular weight of 597.07 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[2-[benzyl-[(2R)-2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate is sourced from PubChem (CID 59373749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).