tert-butyl 3-[(5-bromo-3-methoxyindazol-2-yl)amino]azetidine-1-carboxylate

C16H21BrN4O3 — CID 140869598

IUPACtert-butyl 3-[(5-bromo-3-methoxyindazol-2-yl)amino]azetidine-1-carboxylate
SMILESCOc1c2cc(Br)ccc2nn1NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21BrN4O3/c1-16(2,3)24-15(22)20-8-11(9-20)18-21-14(23-4)12-7-10(17)5-6-13(12)19-21/h5-7,11,18H,8-9H2,1-4H3
InChIKeyPFGPRCRPFXVXIC-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl 3-[(5-bromo-3-methoxyindazol-2-yl)amino]azetidine-1-carboxylate

tert-butyl 3-[(5-bromo-3-methoxyindazol-2-yl)amino]azetidine-1-carboxylate (PubChem CID 140869598) has the molecular formula C16H21BrN4O3 and a molecular weight of 397.27 g/mol. Its IUPAC name is tert-butyl 3-[(5-bromo-3-methoxyindazol-2-yl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-bromo-3-methoxyindazol-2-yl)amino]azetidine-1-carboxylate
PubChem CID140869598
Molecular FormulaC16H21BrN4O3
Molecular Weight397.27 g/mol
Exact Mass396.08
IUPAC Nametert-butyl 3-[(5-bromo-3-methoxyindazol-2-yl)amino]azetidine-1-carboxylate
SMILESCOc1c2cc(Br)ccc2nn1NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21BrN4O3/c1-16(2,3)24-15(22)20-8-11(9-20)18-21-14(23-4)12-7-10(17)5-6-13(12)19-21/h5-7,11,18H,8-9H2,1-4H3
InChIKeyPFGPRCRPFXVXIC-UHFFFAOYSA-N
XLogP2.97
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[(5-bromo-3-methoxyindazol-2-yl)amino]azetidine-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

Related Compounds

methyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate
CID 170559738
tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate
CID 63449195
tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate
CID 134413630
tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate
CID 57355328
tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate
CID 170951246
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534
tert-butyl (3S)-3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylate
CID 170559824
tert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate
CID 139348375
tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate
CID 175058391
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-bromo-3-methoxyindazol-2-yl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-bromo-3-methoxyindazol-2-yl)amino]azetidine-1-carboxylate (CID 140869598) is tert-butyl 3-[(5-bromo-3-methoxyindazol-2-yl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-bromo-3-methoxyindazol-2-yl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-bromo-3-methoxyindazol-2-yl)amino]azetidine-1-carboxylate is COc1c2cc(Br)ccc2nn1NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(5-bromo-3-methoxyindazol-2-yl)amino]azetidine-1-carboxylate?
The InChIKey is PFGPRCRPFXVXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O3/c1-16(2,3)24-15(22)20-8-11(9-20)18-21-14(23-4)12-7-10(17)5-6-13(12)19-21/h5-7,11,18H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-[(5-bromo-3-methoxyindazol-2-yl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(5-bromo-3-methoxyindazol-2-yl)amino]azetidine-1-carboxylate has a molecular weight of 397.27 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-bromo-3-methoxyindazol-2-yl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 140869598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).