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

C30H33FN4O7 — CID 59373787

IUPACtert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate
SMILESCOc1nn(C(=O)OC(C)(C)C)c2cc(OCCN(Cc3ccccc3)C[C@H](O)c3ccc(F)c([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C30H33FN4O7/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
InChIKeyPRQNNMPKSCLPQI-MHZLTWQESA-N
MW580.61 g/mol
LogP5.49
Rot. Bonds11

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

tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate (PubChem CID 59373787) has the molecular formula C30H33FN4O7 and a molecular weight of 580.61 g/mol. Its IUPAC name is tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate
PubChem CID59373787
Molecular FormulaC30H33FN4O7
Molecular Weight580.61 g/mol
Exact Mass580.23
IUPAC Nametert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate
SMILESCOc1nn(C(=O)OC(C)(C)C)c2cc(OCCN(Cc3ccccc3)C[C@H](O)c3ccc(F)c([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C30H33FN4O7/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
InChIKeyPRQNNMPKSCLPQI-MHZLTWQESA-N
XLogP5.49
TPSA129.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate?
The IUPAC name of tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate (CID 59373787) is tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-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(F)c([N+](=O)[O-])c3)ccc12.
What is the InChIKey of tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate?
The InChIKey is PRQNNMPKSCLPQI-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33FN4O7/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-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate?
tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate has a molecular weight of 580.61 g/mol, XLogP of 5.49, 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-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate is sourced from PubChem (CID 59373787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).