benzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate

C20H21BrN2O2 — CID 133056068

IUPACbenzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2(CCNCC2)c2cc(Br)ccc21
InChIInChI=1S/C20H21BrN2O2/c21-16-6-7-18-17(12-16)20(8-10-22-11-9-20)14-23(18)19(24)25-13-15-4-2-1-3-5-15/h1-7,12,22H,8-11,13-14H2
InChIKeyLIBYVCABZUECBR-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.23
Rot. Bonds2

About benzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate

benzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate (PubChem CID 133056068) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is benzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate
PubChem CID133056068
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Namebenzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2(CCNCC2)c2cc(Br)ccc21
InChIInChI=1S/C20H21BrN2O2/c21-16-6-7-18-17(12-16)20(8-10-22-11-9-20)14-23(18)19(24)25-13-15-4-2-1-3-5-15/h1-7,12,22H,8-11,13-14H2
InChIKeyLIBYVCABZUECBR-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-[2-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate
CID 91386927
benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 133060509
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
benzyl 4-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 117272543
benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
CID 22490355
(3R)-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 155904367
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661
benzyl 5-bromoisoindole-2-carboxylate
CID 90271485
benzyl 2-amino-2-(4-methylpiperidin-4-yl)acetate
CID 174415897
benzyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 135393291
benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol
CID 160875015

Frequently Asked Questions

What is the IUPAC name of benzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The IUPAC name of benzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate (CID 133056068) is benzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate.
What is the SMILES notation for benzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The canonical SMILES for benzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate is O=C(OCc1ccccc1)N1CC2(CCNCC2)c2cc(Br)ccc21.
What is the InChIKey of benzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The InChIKey is LIBYVCABZUECBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c21-16-6-7-18-17(12-16)20(8-10-22-11-9-20)14-23(18)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 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate?
benzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate has a molecular weight of 401.30 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate is sourced from PubChem (CID 133056068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).