benzyl 5-tert-butyl-1-(2,6-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate

C31H32F2N2O3 — CID 69230667

IUPACbenzyl 5-tert-butyl-1-(2,6-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)c1ccc2c(c1)C1(CCN(C(=O)OCc3ccccc3)CC1)CN2C(=O)c1c(F)cccc1F
InChIInChI=1S/C31H32F2N2O3/c1-30(2,3)22-12-13-26-23(18-22)31(20-35(26)28(36)27-24(32)10-7-11-25(27)33)14-16-34(17-15-31)29(37)38-19-21-8-5-4-6-9-21/h4-13,18H,14-17,19-20H2,1-3H3
InChIKeyMJZLGCQALNYGMH-UHFFFAOYSA-N
MW518.60 g/mol
LogP6.59
Rot. Bonds3

About benzyl 5-tert-butyl-1-(2,6-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate

benzyl 5-tert-butyl-1-(2,6-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 69230667) has the molecular formula C31H32F2N2O3 and a molecular weight of 518.60 g/mol. Its IUPAC name is benzyl 5-tert-butyl-1-(2,6-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 5-tert-butyl-1-(2,6-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
PubChem CID69230667
Molecular FormulaC31H32F2N2O3
Molecular Weight518.60 g/mol
Exact Mass518.24
IUPAC Namebenzyl 5-tert-butyl-1-(2,6-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)c1ccc2c(c1)C1(CCN(C(=O)OCc3ccccc3)CC1)CN2C(=O)c1c(F)cccc1F
InChIInChI=1S/C31H32F2N2O3/c1-30(2,3)22-12-13-26-23(18-22)31(20-35(26)28(36)27-24(32)10-7-11-25(27)33)14-16-34(17-15-31)29(37)38-19-21-8-5-4-6-9-21/h4-13,18H,14-17,19-20H2,1-3H3
InChIKeyMJZLGCQALNYGMH-UHFFFAOYSA-N
XLogP6.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-tert-butyl-1-(2,6-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 5-tert-butyl-1-(2,6-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate (CID 69230667) is benzyl 5-tert-butyl-1-(2,6-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 5-tert-butyl-1-(2,6-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 5-tert-butyl-1-(2,6-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate is CC(C)(C)c1ccc2c(c1)C1(CCN(C(=O)OCc3ccccc3)CC1)CN2C(=O)c1c(F)cccc1F.
What is the InChIKey of benzyl 5-tert-butyl-1-(2,6-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is MJZLGCQALNYGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N2O3/c1-30(2,3)22-12-13-26-23(18-22)31(20-35(26)28(36)27-24(32)10-7-11-25(27)33)14-16-34(17-15-31)29(37)38-19-21-8-5-4-6-9-21/h4-13,18H,14-17,19-20H2,1-3H3.
What are the key properties of benzyl 5-tert-butyl-1-(2,6-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
benzyl 5-tert-butyl-1-(2,6-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 518.60 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-tert-butyl-1-(2,6-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 69230667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).