ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]piperidine-1-carboxylate

C17H20BrN3O3 — CID 137006272

IUPACethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(/N=C/c2c(O)[nH]c3ccc(Br)cc23)CC1
InChIInChI=1S/C17H20BrN3O3/c1-2-24-17(23)21-7-5-12(6-8-21)19-10-14-13-9-11(18)3-4-15(13)20-16(14)22/h3-4,9-10,12,20,22H,2,5-8H2,1H3/b19-10+
InChIKeyOUWAPTALSYSIGC-VXLYETTFSA-N
MW394.27 g/mol
LogP3.68
Rot. Bonds3

About ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]piperidine-1-carboxylate

ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]piperidine-1-carboxylate (PubChem CID 137006272) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]piperidine-1-carboxylate
PubChem CID137006272
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Nameethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(/N=C/c2c(O)[nH]c3ccc(Br)cc23)CC1
InChIInChI=1S/C17H20BrN3O3/c1-2-24-17(23)21-7-5-12(6-8-21)19-10-14-13-9-11(18)3-4-15(13)20-16(14)22/h3-4,9-10,12,20,22H,2,5-8H2,1H3/b19-10+
InChIKeyOUWAPTALSYSIGC-VXLYETTFSA-N
XLogP3.68
TPSA77.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]piperidine-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

ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate
CID 137006345
ethyl 4-(2,4-dibromoanilino)piperidine-1-carboxylate
CID 43780824
ethyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 84608470
2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate
CID 7611658
5-bromo-3-(1-ethoxycarbonylpiperidin-4-yl)oxysulfonylindole-1-carboxylic acid
CID 174354680
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800
ethyl 4-[(4-bromophenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945526
ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111808698
ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 114901382
3-(cyclooctyliminomethyl)-1H-indol-2-ol
CID 2256129
5-bromo-3-[(2-bromophenyl)iminomethyl]-1H-indol-2-ol
CID 137006340
5-bromo-3-[(4-chlorophenyl)iminomethyl]-1H-indol-2-ol
CID 137006304

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]piperidine-1-carboxylate (CID 137006272) is ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(/N=C/c2c(O)[nH]c3ccc(Br)cc23)CC1.
What is the InChIKey of ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]piperidine-1-carboxylate?
The InChIKey is OUWAPTALSYSIGC-VXLYETTFSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-2-24-17(23)21-7-5-12(6-8-21)19-10-14-13-9-11(18)3-4-15(13)20-16(14)22/h3-4,9-10,12,20,22H,2,5-8H2,1H3/b19-10+.
What are the key properties of ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]piperidine-1-carboxylate?
ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]piperidine-1-carboxylate has a molecular weight of 394.27 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]piperidine-1-carboxylate is sourced from PubChem (CID 137006272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).