tert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate

C17H22ClN3O2 — CID 107241823

IUPACtert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2c[nH]c3cc(Cl)ccc23)C1
InChIInChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)21-9-13(10-21)19-7-11-8-20-15-6-12(18)4-5-14(11)15/h4-6,8,13,19-20H,7,9-10H2,1-3H3
InChIKeyIJDZAQITVKBNBD-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate

tert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate (PubChem CID 107241823) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is tert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate
PubChem CID107241823
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Nametert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2c[nH]c3cc(Cl)ccc23)C1
InChIInChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)21-9-13(10-21)19-7-11-8-20-15-6-12(18)4-5-14(11)15/h4-6,8,13,19-20H,7,9-10H2,1-3H3
InChIKeyIJDZAQITVKBNBD-UHFFFAOYSA-N
XLogP3.53
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]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

4-[(6-chloro-1H-indol-3-yl)methylamino]cyclohexan-1-ol
CID 78968534
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
N-[(6-chloro-1H-indol-3-yl)methyl]-4-methylcyclohexan-1-amine
CID 78968600
tert-butyl 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103748570
tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
CID 162746154
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465
tert-butyl 3-[(2,3-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 103748573
tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103953629
tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103944140
tert-butyl 3-[(3-chloro-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241821
tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 107241982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate (CID 107241823) is tert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NCc2c[nH]c3cc(Cl)ccc23)C1.
What is the InChIKey of tert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate?
The InChIKey is IJDZAQITVKBNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)21-9-13(10-21)19-7-11-8-20-15-6-12(18)4-5-14(11)15/h4-6,8,13,19-20H,7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate?
tert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate has a molecular weight of 335.84 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 107241823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).