benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate

C20H21BrN2O2 — CID 22490355

IUPACbenzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CNc1cc(Br)ccc12
InChIInChI=1S/C20H21BrN2O2/c21-16-6-7-17-18(12-16)22-14-20(17)8-10-23(11-9-20)19(24)25-13-15-4-2-1-3-5-15/h1-7,12,22H,8-11,13-14H2
InChIKeyPWAHPHMIXPBBQV-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.55
Rot. Bonds2

About benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate

benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate (PubChem CID 22490355) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
PubChem CID22490355
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Namebenzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CNc1cc(Br)ccc12
InChIInChI=1S/C20H21BrN2O2/c21-16-6-7-17-18(12-16)22-14-20(17)8-10-23(11-9-20)19(24)25-13-15-4-2-1-3-5-15/h1-7,12,22H,8-11,13-14H2
InChIKeyPWAHPHMIXPBBQV-UHFFFAOYSA-N
XLogP4.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl spiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-carboxylate
CID 162726920
benzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
CID 71246037
benzyl 6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;benzyl 4-formylpiperidine-1-carboxylate;(3-chlorophenyl)hydrazine
CID 158912483
benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane
CID 91597333
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-oxospiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 59433376
benzyl 4-oxospiro[2,3-dihydronaphthalene-1,4'-piperidine]-1'-carboxylate
CID 178067886
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 133056068
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl 2-(hydroxymethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135393412

Frequently Asked Questions

What is the IUPAC name of benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate (CID 22490355) is benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate is O=C(OCc1ccccc1)N1CCC2(CC1)CNc1cc(Br)ccc12.
What is the InChIKey of benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is PWAHPHMIXPBBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c21-16-6-7-17-18(12-16)22-14-20(17)8-10-23(11-9-20)19(24)25-13-15-4-2-1-3-5-15/h1-7,12,22H,8-11,13-14H2.
What are the key properties of benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate?
benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 401.30 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 22490355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).