tert-butyl 6-bromo-4-fluorospiro[2H-indole-3,1'-cyclohexane]-1-carboxylate

C18H23BrFNO2 — CID 178022192

IUPACtert-butyl 6-bromo-4-fluorospiro[2H-indole-3,1'-cyclohexane]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCCC2)c2c(F)cc(Br)cc21
InChIInChI=1S/C18H23BrFNO2/c1-17(2,3)23-16(22)21-11-18(7-5-4-6-8-18)15-13(20)9-12(19)10-14(15)21/h9-10H,4-8,11H2,1-3H3
InChIKeyYNECHGLBHCSYOQ-UHFFFAOYSA-N
MW384.29 g/mol
LogP5.55
Rot. Bonds

About tert-butyl 6-bromo-4-fluorospiro[2H-indole-3,1'-cyclohexane]-1-carboxylate

tert-butyl 6-bromo-4-fluorospiro[2H-indole-3,1'-cyclohexane]-1-carboxylate (PubChem CID 178022192) has the molecular formula C18H23BrFNO2 and a molecular weight of 384.29 g/mol. Its IUPAC name is tert-butyl 6-bromo-4-fluorospiro[2H-indole-3,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-4-fluorospiro[2H-indole-3,1'-cyclohexane]-1-carboxylate
PubChem CID178022192
Molecular FormulaC18H23BrFNO2
Molecular Weight384.29 g/mol
Exact Mass383.09
IUPAC Nametert-butyl 6-bromo-4-fluorospiro[2H-indole-3,1'-cyclohexane]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCCC2)c2c(F)cc(Br)cc21
InChIInChI=1S/C18H23BrFNO2/c1-17(2,3)23-16(22)21-11-18(7-5-4-6-8-18)15-13(20)9-12(19)10-14(15)21/h9-10H,4-8,11H2,1-3H3
InChIKeyYNECHGLBHCSYOQ-UHFFFAOYSA-N
XLogP5.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.29
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 5-bromo-2,3-dihydro-1H-indole-1-carboxylate
CID 21865438
tert-butyl 5-bromo-3,3-dimethyl-2,3-dihydro-1H-indole-1-carboxylate
CID 82490308
1-Acetyl-6-bromo-5-fluoroindoline
CID 21948372
6-bromo-1,3,3-tritert-butyl-4-fluoro-2H-indole
CID 58172242
6-bromo-1,3,3-tritert-butyl-5-fluoro-2H-indole
CID 58172311
tert-butyl 5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 59004058
1,1-dimethylethyl 7-bromo-4-fluoro-2,3-dihydro-1H-indole-1-carboxylate
CID 59332682
tert-Butyl 5-bromo-4-fluoroindoline-1-carboxylate
CID 66823682
6-bromo-1,3,3-triethyl-5-fluoro-2H-indole
CID 68403779
tert-butyl 5-fluoro-1'-pentylspiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 69506155
(2R)-4-[2-(6-bromo-5-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid
CID 70980498
4-[2-(6-Bromo-5-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid
CID 70980499

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-4-fluorospiro[2H-indole-3,1'-cyclohexane]-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-4-fluorospiro[2H-indole-3,1'-cyclohexane]-1-carboxylate (CID 178022192) is tert-butyl 6-bromo-4-fluorospiro[2H-indole-3,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-4-fluorospiro[2H-indole-3,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-4-fluorospiro[2H-indole-3,1'-cyclohexane]-1-carboxylate is CC(C)(C)OC(=O)N1CC2(CCCCC2)c2c(F)cc(Br)cc21.
What is the InChIKey of tert-butyl 6-bromo-4-fluorospiro[2H-indole-3,1'-cyclohexane]-1-carboxylate?
The InChIKey is YNECHGLBHCSYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrFNO2/c1-17(2,3)23-16(22)21-11-18(7-5-4-6-8-18)15-13(20)9-12(19)10-14(15)21/h9-10H,4-8,11H2,1-3H3.
What are the key properties of tert-butyl 6-bromo-4-fluorospiro[2H-indole-3,1'-cyclohexane]-1-carboxylate?
tert-butyl 6-bromo-4-fluorospiro[2H-indole-3,1'-cyclohexane]-1-carboxylate has a molecular weight of 384.29 g/mol, XLogP of 5.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-4-fluorospiro[2H-indole-3,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 178022192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).