acetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane

C22H35BrN2O3 — CID 143192754

IUPACacetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane
SMILESCC.CC=O.CN1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(Br)ccc21
InChIInChI=1S/C18H25BrN2O2.C2H4O.C2H6/c1-17(2,3)23-16(22)21-9-7-18(8-10-21)12-20(4)15-6-5-13(19)11-14(15)18;1-2-3;1-2/h5-6,11H,7-10,12H2,1-4H3;2H,1H3;1-2H3
InChIKeyQSJSCENEKUVGFY-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.40
Rot. Bonds

About acetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane

acetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane (PubChem CID 143192754) has the molecular formula C22H35BrN2O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is acetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane.

Molecular Properties

Compound Nameacetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane
PubChem CID143192754
Molecular FormulaC22H35BrN2O3
Molecular Weight455.44 g/mol
Exact Mass454.18
IUPAC Nameacetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane
SMILESCC.CC=O.CN1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(Br)ccc21
InChIInChI=1S/C18H25BrN2O2.C2H4O.C2H6/c1-17(2,3)23-16(22)21-9-7-18(8-10-21)12-20(4)15-6-5-13(19)11-14(15)18;1-2-3;1-2/h5-6,11H,7-10,12H2,1-4H3;2H,1H3;1-2H3
InChIKeyQSJSCENEKUVGFY-UHFFFAOYSA-N
XLogP5.40
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 18379530
tert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 159935182
tert-butyl 5-bromospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 10451390
tert-butyl 5-fluoro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 143399561
tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769418
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 2-[2-(4-bromophenyl)ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 176549771
tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 122687772
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate
CID 171661938
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 22626861
tert-butyl 4-bromo-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 155401145

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane?
The IUPAC name of acetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane (CID 143192754) is acetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane.
What is the SMILES notation for acetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane?
The canonical SMILES for acetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane is CC.CC=O.CN1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(Br)ccc21.
What is the InChIKey of acetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane?
The InChIKey is QSJSCENEKUVGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2.C2H4O.C2H6/c1-17(2,3)23-16(22)21-9-7-18(8-10-21)12-20(4)15-6-5-13(19)11-14(15)18;1-2-3;1-2/h5-6,11H,7-10,12H2,1-4H3;2H,1H3;1-2H3.
What are the key properties of acetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane?
acetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane has a molecular weight of 455.44 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane is sourced from PubChem (CID 143192754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).