tert-butyl 3-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethyl)indole-1-carboxylate

C25H30N2O3S — CID 70697584

IUPACtert-butyl 3-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC3(CC2)OCCc2sccc23)c2ccccc21
InChIInChI=1S/C25H30N2O3S/c1-24(2,3)30-23(28)27-17-18(19-6-4-5-7-21(19)27)16-26-12-10-25(11-13-26)20-9-15-31-22(20)8-14-29-25/h4-7,9,15,17H,8,10-14,16H2,1-3H3
InChIKeyZZQOOARDLCVJFB-UHFFFAOYSA-N
MW438.59 g/mol
LogP5.55
Rot. Bonds2

About tert-butyl 3-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethyl)indole-1-carboxylate

tert-butyl 3-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethyl)indole-1-carboxylate (PubChem CID 70697584) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is tert-butyl 3-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethyl)indole-1-carboxylate
PubChem CID70697584
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Nametert-butyl 3-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC3(CC2)OCCc2sccc23)c2ccccc21
InChIInChI=1S/C25H30N2O3S/c1-24(2,3)30-23(28)27-17-18(19-6-4-5-7-21(19)27)16-26-12-10-25(11-13-26)20-9-15-31-22(20)8-14-29-25/h4-7,9,15,17H,8,10-14,16H2,1-3H3
InChIKeyZZQOOARDLCVJFB-UHFFFAOYSA-N
XLogP5.55
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethyl)indole-1-carboxylate (CID 70697584) is tert-butyl 3-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CN2CCC3(CC2)OCCc2sccc23)c2ccccc21.
What is the InChIKey of tert-butyl 3-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethyl)indole-1-carboxylate?
The InChIKey is ZZQOOARDLCVJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-24(2,3)30-23(28)27-17-18(19-6-4-5-7-21(19)27)16-26-12-10-25(11-13-26)20-9-15-31-22(20)8-14-29-25/h4-7,9,15,17H,8,10-14,16H2,1-3H3.
What are the key properties of tert-butyl 3-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethyl)indole-1-carboxylate?
tert-butyl 3-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethyl)indole-1-carboxylate has a molecular weight of 438.59 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethyl)indole-1-carboxylate is sourced from PubChem (CID 70697584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).