tert-butyl 2-oxo-1-(1-phenylethenyl)spiro[3,3a,4,9b-tetrahydrobenzo[g]indole-5,4'-piperidine]-1'-carboxylate

C29H34N2O3 — CID 67304357

IUPACtert-butyl 2-oxo-1-(1-phenylethenyl)spiro[3,3a,4,9b-tetrahydrobenzo[g]indole-5,4'-piperidine]-1'-carboxylate
SMILESC=C(c1ccccc1)N1C(=O)CC2CC3(CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3C21
InChIInChI=1S/C29H34N2O3/c1-20(21-10-6-5-7-11-21)31-25(32)18-22-19-29(24-13-9-8-12-23(24)26(22)31)14-16-30(17-15-29)27(33)34-28(2,3)4/h5-13,22,26H,1,14-19H2,2-4H3
InChIKeyRWAMDSLEVVQYCO-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.92
Rot. Bonds2

About tert-butyl 2-oxo-1-(1-phenylethenyl)spiro[3,3a,4,9b-tetrahydrobenzo[g]indole-5,4'-piperidine]-1'-carboxylate

tert-butyl 2-oxo-1-(1-phenylethenyl)spiro[3,3a,4,9b-tetrahydrobenzo[g]indole-5,4'-piperidine]-1'-carboxylate (PubChem CID 67304357) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is tert-butyl 2-oxo-1-(1-phenylethenyl)spiro[3,3a,4,9b-tetrahydrobenzo[g]indole-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-1-(1-phenylethenyl)spiro[3,3a,4,9b-tetrahydrobenzo[g]indole-5,4'-piperidine]-1'-carboxylate
PubChem CID67304357
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Nametert-butyl 2-oxo-1-(1-phenylethenyl)spiro[3,3a,4,9b-tetrahydrobenzo[g]indole-5,4'-piperidine]-1'-carboxylate
SMILESC=C(c1ccccc1)N1C(=O)CC2CC3(CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3C21
InChIInChI=1S/C29H34N2O3/c1-20(21-10-6-5-7-11-21)31-25(32)18-22-19-29(24-13-9-8-12-23(24)26(22)31)14-16-30(17-15-29)27(33)34-28(2,3)4/h5-13,22,26H,1,14-19H2,2-4H3
InChIKeyRWAMDSLEVVQYCO-UHFFFAOYSA-N
XLogP5.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-oxo-1-(1-phenylethenyl)spiro[3,3a,4,9b-tetrahydrobenzo[g]indole-5,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 18673576
tert-butyl (1R)-1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;hydrochloride
CID 70149448
tert-butyl (1S)-1-[[(1S)-1-phenylethyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;molecular hydrogen
CID 161257247
tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 10784563
tert-butyl 4-oxo-2-phenyl-8-azaspiro[4.5]decane-8-carboxylate
CID 59312198
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl (1R)-1-amino-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530623
tert-butyl (1R)-1-amino-7-chlorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530626
1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
CID 125247753
1-O'-tert-butyl 5-O-methyl 1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1',5-dicarboxylate
CID 170899546
1-O'-tert-butyl 2-O-methyl spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
CID 131638046
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-1-(1-phenylethenyl)spiro[3,3a,4,9b-tetrahydrobenzo[g]indole-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-oxo-1-(1-phenylethenyl)spiro[3,3a,4,9b-tetrahydrobenzo[g]indole-5,4'-piperidine]-1'-carboxylate (CID 67304357) is tert-butyl 2-oxo-1-(1-phenylethenyl)spiro[3,3a,4,9b-tetrahydrobenzo[g]indole-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-1-(1-phenylethenyl)spiro[3,3a,4,9b-tetrahydrobenzo[g]indole-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-1-(1-phenylethenyl)spiro[3,3a,4,9b-tetrahydrobenzo[g]indole-5,4'-piperidine]-1'-carboxylate is C=C(c1ccccc1)N1C(=O)CC2CC3(CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3C21.
What is the InChIKey of tert-butyl 2-oxo-1-(1-phenylethenyl)spiro[3,3a,4,9b-tetrahydrobenzo[g]indole-5,4'-piperidine]-1'-carboxylate?
The InChIKey is RWAMDSLEVVQYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-20(21-10-6-5-7-11-21)31-25(32)18-22-19-29(24-13-9-8-12-23(24)26(22)31)14-16-30(17-15-29)27(33)34-28(2,3)4/h5-13,22,26H,1,14-19H2,2-4H3.
What are the key properties of tert-butyl 2-oxo-1-(1-phenylethenyl)spiro[3,3a,4,9b-tetrahydrobenzo[g]indole-5,4'-piperidine]-1'-carboxylate?
tert-butyl 2-oxo-1-(1-phenylethenyl)spiro[3,3a,4,9b-tetrahydrobenzo[g]indole-5,4'-piperidine]-1'-carboxylate has a molecular weight of 458.60 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-1-(1-phenylethenyl)spiro[3,3a,4,9b-tetrahydrobenzo[g]indole-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 67304357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).