ethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate

C23H24BrN3O3 — CID 17380023

IUPACethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CN2C(=O)/C(=N/c3ccc(Br)cc3)c3ccccc32)CC1
InChIInChI=1S/C23H24BrN3O3/c1-2-30-23(29)16-11-13-26(14-12-16)15-27-20-6-4-3-5-19(20)21(22(27)28)25-18-9-7-17(24)8-10-18/h3-10,16H,2,11-15H2,1H3/b25-21+
InChIKeyKPBMVYKPXXRGIT-NJNXFGOHSA-N
MW470.37 g/mol
LogP4.15
Rot. Bonds5

About ethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate (PubChem CID 17380023) has the molecular formula C23H24BrN3O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is ethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate
PubChem CID17380023
Molecular FormulaC23H24BrN3O3
Molecular Weight470.37 g/mol
Exact Mass469.10
IUPAC Nameethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CN2C(=O)/C(=N/c3ccc(Br)cc3)c3ccccc32)CC1
InChIInChI=1S/C23H24BrN3O3/c1-2-30-23(29)16-11-13-26(14-12-16)15-27-20-6-4-3-5-19(20)21(22(27)28)25-18-9-7-17(24)8-10-18/h3-10,16H,2,11-15H2,1H3/b25-21+
InChIKeyKPBMVYKPXXRGIT-NJNXFGOHSA-N
XLogP4.15
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate (CID 17380023) is ethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CN2C(=O)/C(=N/c3ccc(Br)cc3)c3ccccc32)CC1.
What is the InChIKey of ethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate?
The InChIKey is KPBMVYKPXXRGIT-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H24BrN3O3/c1-2-30-23(29)16-11-13-26(14-12-16)15-27-20-6-4-3-5-19(20)21(22(27)28)25-18-9-7-17(24)8-10-18/h3-10,16H,2,11-15H2,1H3/b25-21+.
What are the key properties of ethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate has a molecular weight of 470.37 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 17380023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).